Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_binary_cross_entropy/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_binary_cross_entropy/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 4,
 'device': device(type='cuda', index=1),
 'dropout': 0.30000000000000004,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/train_binary_cross_entropy.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1200,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 1,
 'grad_clip': None,
 'hidden_size': 1200,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'binary_cross_entropy',
 'metrics': ['binary_cross_entropy'],
 'minimize_score': True,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_single_feats_no_mpnn_from_binary_cross_entropy',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/test_binary_cross_entropy.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_single/val_binary_cross_entropy.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 86.040421
Epoch 1
Validation binary_cross_entropy = 3.479787
Epoch 2
Validation binary_cross_entropy = 82.249466
Epoch 3
Validation binary_cross_entropy = 14.119414
Epoch 4
Loss = 4.2773e+01, PNorm = 41.0575, GNorm = 1297.2540, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 23.641693
Epoch 5
Validation binary_cross_entropy = 60.708168
Epoch 6
Validation binary_cross_entropy = 7.576785
Epoch 7
Validation binary_cross_entropy = 17.016745
Epoch 8
Validation binary_cross_entropy = 11.375623
Epoch 9
Loss = 2.4248e+01, PNorm = 41.1611, GNorm = 845.9216, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 7.454218
Epoch 10
Validation binary_cross_entropy = 8.224857
Epoch 11
Validation binary_cross_entropy = 8.352763
Epoch 12
Validation binary_cross_entropy = 8.647512
Epoch 13
Validation binary_cross_entropy = 31.832401
Epoch 14
Loss = 2.8909e+01, PNorm = 41.3038, GNorm = 560.4957, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 12.744416
Epoch 15
Validation binary_cross_entropy = 6.012353
Epoch 16
Validation binary_cross_entropy = 5.394840
Epoch 17
Validation binary_cross_entropy = 15.525056
Epoch 18
Validation binary_cross_entropy = 5.903233
Epoch 19
Loss = 2.8656e+01, PNorm = 41.4239, GNorm = 550.9896, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 7.286228
Epoch 20
Validation binary_cross_entropy = 7.381370
Epoch 21
Validation binary_cross_entropy = 6.360738
Epoch 22
Validation binary_cross_entropy = 5.613636
Epoch 23
Validation binary_cross_entropy = 9.132376
Epoch 24
Loss = 1.7825e+01, PNorm = 41.5269, GNorm = 445.5074, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 7.457558
Epoch 25
Validation binary_cross_entropy = 5.980852
Epoch 26
Validation binary_cross_entropy = 11.880651
Epoch 27
Validation binary_cross_entropy = 6.520350
Epoch 28
Validation binary_cross_entropy = 6.091707
Epoch 29
Loss = 1.3328e+01, PNorm = 41.6142, GNorm = 338.5224, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 15.965371
Epoch 30
Validation binary_cross_entropy = 6.547005
Epoch 31
Validation binary_cross_entropy = 5.661733
Epoch 32
Validation binary_cross_entropy = 14.796668
Epoch 33
Validation binary_cross_entropy = 26.458586
Epoch 34
Loss = 2.3774e+01, PNorm = 41.6874, GNorm = 299.8040, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 6.036244
Epoch 35
Validation binary_cross_entropy = 6.654883
Epoch 36
Validation binary_cross_entropy = 7.555886
Epoch 37
Validation binary_cross_entropy = 13.809788
Epoch 38
Validation binary_cross_entropy = 6.906909
Epoch 39
Loss = 1.1313e+01, PNorm = 41.7571, GNorm = 578.2934, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 6.773930
Epoch 40
Validation binary_cross_entropy = 6.900969
Epoch 41
Validation binary_cross_entropy = 10.696341
Epoch 42
Validation binary_cross_entropy = 7.716719
Epoch 43
Validation binary_cross_entropy = 5.286256
Epoch 44
Loss = 1.2599e+01, PNorm = 41.8140, GNorm = 334.6281, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 5.469580
Epoch 45
Validation binary_cross_entropy = 7.888449
Epoch 46
Validation binary_cross_entropy = 18.986160
Epoch 47
Validation binary_cross_entropy = 6.949983
Epoch 48
Validation binary_cross_entropy = 4.630671
Epoch 49
Loss = 9.9350e+00, PNorm = 41.8643, GNorm = 304.7065, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 4.500039
Epoch 50
Validation binary_cross_entropy = 4.983276
Epoch 51
Validation binary_cross_entropy = 6.796624
Epoch 52
Validation binary_cross_entropy = 5.709660
Epoch 53
Validation binary_cross_entropy = 5.040390
Epoch 54
Loss = 7.4224e+00, PNorm = 41.9047, GNorm = 206.8951, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 4.433441
Epoch 55
Validation binary_cross_entropy = 5.272334
Epoch 56
Validation binary_cross_entropy = 5.560929
Epoch 57
Validation binary_cross_entropy = 4.584408
Epoch 58
Validation binary_cross_entropy = 3.653762
Epoch 59
Loss = 8.1090e+00, PNorm = 41.9380, GNorm = 265.6975, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 3.747049
Epoch 60
Validation binary_cross_entropy = 3.433666
Epoch 61
Validation binary_cross_entropy = 6.659904
Epoch 62
Validation binary_cross_entropy = 10.833605
Epoch 63
Validation binary_cross_entropy = 4.523808
Epoch 64
Loss = 3.5195e+00, PNorm = 41.9705, GNorm = 238.2908, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 2.711423
Epoch 65
Validation binary_cross_entropy = 2.969583
Epoch 66
Validation binary_cross_entropy = 6.912474
Epoch 67
Validation binary_cross_entropy = 5.609234
Epoch 68
Validation binary_cross_entropy = 3.205513
Epoch 69
Loss = 5.8661e+00, PNorm = 41.9986, GNorm = 189.1811, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 2.824938
Epoch 70
Validation binary_cross_entropy = 3.063151
Epoch 71
Validation binary_cross_entropy = 2.921406
Epoch 72
Validation binary_cross_entropy = 2.435997
Epoch 73
Validation binary_cross_entropy = 2.213097
Epoch 74
Loss = 4.6791e+00, PNorm = 42.0244, GNorm = 158.4033, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 2.243448
Epoch 75
Validation binary_cross_entropy = 2.130120
Epoch 76
Validation binary_cross_entropy = 2.251228
Epoch 77
Validation binary_cross_entropy = 2.141738
Epoch 78
Validation binary_cross_entropy = 2.626996
Epoch 79
Loss = 4.4635e+00, PNorm = 42.0482, GNorm = 130.2231, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 3.234926
Epoch 80
Validation binary_cross_entropy = 4.489358
Epoch 81
Validation binary_cross_entropy = 3.927232
Epoch 82
Validation binary_cross_entropy = 2.597880
Epoch 83
Validation binary_cross_entropy = 2.569226
Epoch 84
Loss = 3.9200e+00, PNorm = 42.0700, GNorm = 102.5431, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 2.530316
Epoch 85
Validation binary_cross_entropy = 2.507335
Epoch 86
Validation binary_cross_entropy = 2.487296
Epoch 87
Validation binary_cross_entropy = 2.507271
Epoch 88
Validation binary_cross_entropy = 2.563912
Epoch 89
Loss = 3.4918e+00, PNorm = 42.0899, GNorm = 95.6216, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 2.542182
Epoch 90
Validation binary_cross_entropy = 3.030641
Epoch 91
Validation binary_cross_entropy = 3.002365
Epoch 92
Validation binary_cross_entropy = 3.556463
Epoch 93
Validation binary_cross_entropy = 2.462479
Epoch 94
Loss = 2.7020e+00, PNorm = 42.1099, GNorm = 87.2239, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 1.848214
Epoch 95
Validation binary_cross_entropy = 1.855319
Epoch 96
Validation binary_cross_entropy = 1.761645
Epoch 97
Validation binary_cross_entropy = 2.352900
Epoch 98
Validation binary_cross_entropy = 3.406181
Epoch 99
Loss = 2.0422e+00, PNorm = 42.1301, GNorm = 77.5970, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 3.897362
Epoch 100
Validation binary_cross_entropy = 3.060395
Epoch 101
Validation binary_cross_entropy = 2.865129
Epoch 102
Validation binary_cross_entropy = 1.796972
Epoch 103
Validation binary_cross_entropy = 1.827299
Epoch 104
Loss = 2.0642e+00, PNorm = 42.1492, GNorm = 96.2627, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 1.782777
Epoch 105
Validation binary_cross_entropy = 2.312116
Epoch 106
Validation binary_cross_entropy = 2.356295
Epoch 107
Validation binary_cross_entropy = 2.322935
Epoch 108
Validation binary_cross_entropy = 1.753150
Epoch 109
Loss = 2.7757e+00, PNorm = 42.1670, GNorm = 117.8691, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 1.169252
Epoch 110
Validation binary_cross_entropy = 1.188130
Epoch 111
Validation binary_cross_entropy = 1.173151
Epoch 112
Validation binary_cross_entropy = 1.131590
Epoch 113
Validation binary_cross_entropy = 1.026091
Epoch 114
Loss = 2.4530e+00, PNorm = 42.1833, GNorm = 109.6334, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 1.588184
Epoch 115
Validation binary_cross_entropy = 1.551538
Epoch 116
Validation binary_cross_entropy = 1.483169
Epoch 117
Validation binary_cross_entropy = 0.914295
Epoch 118
Validation binary_cross_entropy = 0.930380
Epoch 119
Loss = 2.2904e+00, PNorm = 42.1982, GNorm = 138.2015, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.883570
Epoch 120
Validation binary_cross_entropy = 0.878394
Epoch 121
Validation binary_cross_entropy = 1.409760
Epoch 122
Validation binary_cross_entropy = 1.433625
Epoch 123
Validation binary_cross_entropy = 0.807371
Epoch 124
Loss = 2.0157e+00, PNorm = 42.2132, GNorm = 89.0584, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.795608
Epoch 125
Validation binary_cross_entropy = 0.805087
Epoch 126
Validation binary_cross_entropy = 0.751091
Epoch 127
Validation binary_cross_entropy = 0.834830
Epoch 128
Validation binary_cross_entropy = 1.073955
Epoch 129
Loss = 1.8164e+00, PNorm = 42.2305, GNorm = 99.4014, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.902250
Epoch 130
Validation binary_cross_entropy = 0.729708
Epoch 131
Validation binary_cross_entropy = 0.705165
Epoch 132
Validation binary_cross_entropy = 0.687490
Epoch 133
Validation binary_cross_entropy = 0.673490
Epoch 134
Loss = 1.7516e+00, PNorm = 42.2486, GNorm = 73.9192, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.667536
Epoch 135
Validation binary_cross_entropy = 0.673353
Epoch 136
Validation binary_cross_entropy = 1.249464
Epoch 137
Validation binary_cross_entropy = 1.295335
Epoch 138
Validation binary_cross_entropy = 1.267306
Epoch 139
Loss = 6.2192e-01, PNorm = 42.2653, GNorm = 35.7526, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.725284
Epoch 140
Validation binary_cross_entropy = 0.680597
Epoch 141
Validation binary_cross_entropy = 0.673238
Epoch 142
Validation binary_cross_entropy = 0.709400
Epoch 143
Validation binary_cross_entropy = 0.679991
Epoch 144
Loss = 1.5244e+00, PNorm = 42.2798, GNorm = 73.6468, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.701893
Epoch 145
Validation binary_cross_entropy = 1.282268
Epoch 146
Validation binary_cross_entropy = 1.311010
Epoch 147
Validation binary_cross_entropy = 1.273418
Epoch 148
Validation binary_cross_entropy = 1.250825
Epoch 149
Loss = 1.7364e+00, PNorm = 42.2927, GNorm = 81.6499, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 1.235262
Epoch 150
Validation binary_cross_entropy = 0.684581
Epoch 151
Validation binary_cross_entropy = 0.689738
Epoch 152
Validation binary_cross_entropy = 0.664438
Epoch 153
Validation binary_cross_entropy = 0.649125
Epoch 154
Loss = 1.4283e+00, PNorm = 42.3072, GNorm = 58.5172, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.728931
Epoch 155
Validation binary_cross_entropy = 0.830398
Epoch 156
Validation binary_cross_entropy = 0.821462
Epoch 157
Validation binary_cross_entropy = 0.691728
Epoch 158
Validation binary_cross_entropy = 0.636883
Epoch 159
Loss = 7.9942e-01, PNorm = 42.3203, GNorm = 55.8900, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.644964
Epoch 160
Validation binary_cross_entropy = 0.655653
Epoch 161
Validation binary_cross_entropy = 0.671175
Epoch 162
Validation binary_cross_entropy = 0.686211
Epoch 163
Validation binary_cross_entropy = 0.677324
Epoch 164
Loss = 9.5117e-01, PNorm = 42.3320, GNorm = 74.8962, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.673621
Epoch 165
Validation binary_cross_entropy = 0.668712
Epoch 166
Validation binary_cross_entropy = 0.655680
Epoch 167
Validation binary_cross_entropy = 0.663254
Epoch 168
Validation binary_cross_entropy = 0.649022
Epoch 169
Loss = 9.9292e-01, PNorm = 42.3442, GNorm = 92.5866, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.626779
Epoch 170
Validation binary_cross_entropy = 0.614018
Epoch 171
Validation binary_cross_entropy = 0.608722
Epoch 172
Validation binary_cross_entropy = 0.619530
Epoch 173
Validation binary_cross_entropy = 0.636390
Epoch 174
Loss = 1.1003e+00, PNorm = 42.3545, GNorm = 40.7639, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.674901
Epoch 175
Validation binary_cross_entropy = 0.642615
Epoch 176
Validation binary_cross_entropy = 0.588670
Epoch 177
Validation binary_cross_entropy = 0.544124
Epoch 178
Validation binary_cross_entropy = 0.536407
Epoch 179
Loss = 1.2397e+00, PNorm = 42.3646, GNorm = 69.2246, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.523279
Epoch 180
Validation binary_cross_entropy = 0.539584
Epoch 181
Validation binary_cross_entropy = 0.556554
Epoch 182
Validation binary_cross_entropy = 0.552642
Epoch 183
Validation binary_cross_entropy = 0.518964
Epoch 184
Loss = 6.0369e-01, PNorm = 42.3742, GNorm = 46.8300, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.483817
Epoch 185
Validation binary_cross_entropy = 0.470478
Epoch 186
Validation binary_cross_entropy = 0.469878
Epoch 187
Validation binary_cross_entropy = 0.466541
Epoch 188
Validation binary_cross_entropy = 0.468349
Epoch 189
Loss = 8.0892e-01, PNorm = 42.3841, GNorm = 35.3235, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.471699
Epoch 190
Validation binary_cross_entropy = 0.468621
Epoch 191
Validation binary_cross_entropy = 0.481734
Epoch 192
Validation binary_cross_entropy = 0.482602
Epoch 193
Validation binary_cross_entropy = 0.466125
Epoch 194
Loss = 9.1166e-01, PNorm = 42.3942, GNorm = 73.3021, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.447214
Epoch 195
Validation binary_cross_entropy = 0.439933
Epoch 196
Validation binary_cross_entropy = 0.453620
Epoch 197
Validation binary_cross_entropy = 0.455547
Epoch 198
Validation binary_cross_entropy = 0.451373
Epoch 199
Loss = 6.1442e-01, PNorm = 42.4031, GNorm = 60.3302, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.413518
Epoch 200
Validation binary_cross_entropy = 0.474433
Epoch 201
Validation binary_cross_entropy = 0.555296
Epoch 202
Validation binary_cross_entropy = 0.496010
Epoch 203
Validation binary_cross_entropy = 0.430175
Epoch 204
Loss = 9.0443e-01, PNorm = 42.4122, GNorm = 43.5470, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.403248
Epoch 205
Validation binary_cross_entropy = 0.419110
Epoch 206
Validation binary_cross_entropy = 0.424349
Epoch 207
Validation binary_cross_entropy = 0.411374
Epoch 208
Validation binary_cross_entropy = 0.404090
Epoch 209
Loss = 6.1149e-01, PNorm = 42.4202, GNorm = 27.8912, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.437622
Epoch 210
Validation binary_cross_entropy = 0.493033
Epoch 211
Validation binary_cross_entropy = 0.485547
Epoch 212
Validation binary_cross_entropy = 0.423446
Epoch 213
Validation binary_cross_entropy = 0.383839
Epoch 214
Loss = 5.5586e-01, PNorm = 42.4278, GNorm = 16.7674, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.367759
Epoch 215
Validation binary_cross_entropy = 0.358904
Epoch 216
Validation binary_cross_entropy = 0.355182
Epoch 217
Validation binary_cross_entropy = 0.355931
Epoch 218
Validation binary_cross_entropy = 0.363433
Epoch 219
Loss = 5.0346e-01, PNorm = 42.4345, GNorm = 39.6735, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.371077
Epoch 220
Validation binary_cross_entropy = 0.377550
Epoch 221
Validation binary_cross_entropy = 0.383440
Epoch 222
Validation binary_cross_entropy = 0.378403
Epoch 223
Validation binary_cross_entropy = 0.381531
Epoch 224
Loss = 1.1838e+00, PNorm = 42.4405, GNorm = 63.7041, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.383905
Epoch 225
Validation binary_cross_entropy = 0.376630
Epoch 226
Validation binary_cross_entropy = 0.371755
Epoch 227
Validation binary_cross_entropy = 0.365578
Epoch 228
Validation binary_cross_entropy = 0.361646
Epoch 229
Loss = 9.5366e-01, PNorm = 42.4465, GNorm = 65.2313, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.363203
Epoch 230
Validation binary_cross_entropy = 0.374577
Epoch 231
Validation binary_cross_entropy = 0.400428
Epoch 232
Validation binary_cross_entropy = 0.415135
Epoch 233
Validation binary_cross_entropy = 0.407023
Epoch 234
Loss = 3.8479e-01, PNorm = 42.4530, GNorm = 18.5571, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.394578
Epoch 235
Validation binary_cross_entropy = 0.372832
Epoch 236
Validation binary_cross_entropy = 0.356969
Epoch 237
Validation binary_cross_entropy = 0.349757
Epoch 238
Validation binary_cross_entropy = 0.342122
Epoch 239
Loss = 6.1281e-01, PNorm = 42.4584, GNorm = 58.3132, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.339249
Epoch 240
Validation binary_cross_entropy = 0.336800
Epoch 241
Validation binary_cross_entropy = 0.346339
Epoch 242
Validation binary_cross_entropy = 0.365582
Epoch 243
Validation binary_cross_entropy = 0.388781
Epoch 244
Loss = 4.1379e-01, PNorm = 42.4633, GNorm = 21.0669, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.388814
Epoch 245
Validation binary_cross_entropy = 0.377807
Epoch 246
Validation binary_cross_entropy = 0.365131
Epoch 247
Validation binary_cross_entropy = 0.354408
Epoch 248
Validation binary_cross_entropy = 0.349995
Epoch 249
Loss = 4.3749e-01, PNorm = 42.4683, GNorm = 34.7335, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.354443
Epoch 250
Validation binary_cross_entropy = 0.363574
Epoch 251
Validation binary_cross_entropy = 0.381774
Epoch 252
Validation binary_cross_entropy = 0.413741
Epoch 253
Validation binary_cross_entropy = 0.442022
Epoch 254
Loss = 5.4750e-01, PNorm = 42.4728, GNorm = 28.8581, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.443203
Epoch 255
Validation binary_cross_entropy = 0.382587
Epoch 256
Validation binary_cross_entropy = 0.322751
Epoch 257
Validation binary_cross_entropy = 0.311674
Epoch 258
Validation binary_cross_entropy = 0.319655
Epoch 259
Loss = 2.3296e-01, PNorm = 42.4783, GNorm = 21.6559, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.327743
Epoch 260
Validation binary_cross_entropy = 0.337691
Epoch 261
Validation binary_cross_entropy = 0.337944
Epoch 262
Validation binary_cross_entropy = 0.337280
Epoch 263
Validation binary_cross_entropy = 0.334879
Epoch 264
Loss = 5.9806e-01, PNorm = 42.4838, GNorm = 36.5566, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.334981
Epoch 265
Validation binary_cross_entropy = 0.336444
Epoch 266
Validation binary_cross_entropy = 0.337356
Epoch 267
Validation binary_cross_entropy = 0.337887
Epoch 268
Validation binary_cross_entropy = 0.330833
Epoch 269
Loss = 9.0805e-01, PNorm = 42.4886, GNorm = 47.1599, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.323981
Epoch 270
Validation binary_cross_entropy = 0.322974
Epoch 271
Validation binary_cross_entropy = 0.325157
Epoch 272
Validation binary_cross_entropy = 0.333740
Epoch 273
Validation binary_cross_entropy = 0.341675
Epoch 274
Loss = 4.3380e-01, PNorm = 42.4928, GNorm = 15.0385, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.344280
Epoch 275
Validation binary_cross_entropy = 0.345315
Epoch 276
Validation binary_cross_entropy = 0.344114
Epoch 277
Validation binary_cross_entropy = 0.338251
Epoch 278
Validation binary_cross_entropy = 0.332441
Epoch 279
Loss = 5.5737e-01, PNorm = 42.4976, GNorm = 50.0109, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.340837
Epoch 280
Validation binary_cross_entropy = 0.356335
Epoch 281
Validation binary_cross_entropy = 0.365714
Epoch 282
Validation binary_cross_entropy = 0.372285
Epoch 283
Validation binary_cross_entropy = 0.365498
Epoch 284
Loss = 2.5485e-01, PNorm = 42.5022, GNorm = 20.3519, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.353007
Epoch 285
Validation binary_cross_entropy = 0.334018
Epoch 286
Validation binary_cross_entropy = 0.325812
Epoch 287
Validation binary_cross_entropy = 0.319815
Epoch 288
Validation binary_cross_entropy = 0.319436
Epoch 289
Loss = 6.2617e-01, PNorm = 42.5072, GNorm = 44.0493, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.321221
Epoch 290
Validation binary_cross_entropy = 0.327120
Epoch 291
Validation binary_cross_entropy = 0.337032
Epoch 292
Validation binary_cross_entropy = 0.348141
Epoch 293
Validation binary_cross_entropy = 0.359870
Epoch 294
Loss = 2.7615e-01, PNorm = 42.5120, GNorm = 11.2095, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.359140
Epoch 295
Validation binary_cross_entropy = 0.340529
Epoch 296
Validation binary_cross_entropy = 0.319515
Epoch 297
Validation binary_cross_entropy = 0.314396
Epoch 298
Validation binary_cross_entropy = 0.314053
Epoch 299
Loss = 5.1663e-01, PNorm = 42.5163, GNorm = 45.1626, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.314412
Model 0 best validation binary_cross_entropy = 0.311674 on epoch 257
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.228446
Ensemble test binary_cross_entropy = 0.228446
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 40.238930
Epoch 1
Validation binary_cross_entropy = 36.223751
Epoch 2
Validation binary_cross_entropy = 5.912108
Epoch 3
Validation binary_cross_entropy = 69.156502
Epoch 4
Loss = 4.0796e+01, PNorm = 41.0572, GNorm = 566.5480, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 8.303170
Epoch 5
Validation binary_cross_entropy = 63.574280
Epoch 6
Validation binary_cross_entropy = 8.208171
Epoch 7
Validation binary_cross_entropy = 34.930466
Epoch 8
Validation binary_cross_entropy = 14.048850
Epoch 9
Loss = 3.4499e+01, PNorm = 41.1663, GNorm = 585.7246, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 9.062324
Epoch 10
Validation binary_cross_entropy = 39.450966
Epoch 11
Validation binary_cross_entropy = 6.314706
Epoch 12
Validation binary_cross_entropy = 16.389568
Epoch 13
Validation binary_cross_entropy = 8.575298
Epoch 14
Loss = 2.8254e+01, PNorm = 41.3094, GNorm = 831.0431, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 19.030445
Epoch 15
Validation binary_cross_entropy = 41.049694
Epoch 16
Validation binary_cross_entropy = 9.797487
Epoch 17
Validation binary_cross_entropy = 8.016308
Epoch 18
Validation binary_cross_entropy = 36.371487
Epoch 19
Loss = 2.1848e+01, PNorm = 41.4340, GNorm = 610.1972, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 47.660065
Epoch 20
Validation binary_cross_entropy = 16.808725
Epoch 21
Validation binary_cross_entropy = 35.248535
Epoch 22
Validation binary_cross_entropy = 24.590343
Epoch 23
Validation binary_cross_entropy = 23.944626
Epoch 24
Loss = 1.9773e+01, PNorm = 41.5323, GNorm = 423.0245, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 8.816474
Epoch 25
Validation binary_cross_entropy = 12.486451
Epoch 26
Validation binary_cross_entropy = 10.575117
Epoch 27
Validation binary_cross_entropy = 7.482747
Epoch 28
Validation binary_cross_entropy = 17.880140
Epoch 29
Loss = 1.7182e+01, PNorm = 41.6087, GNorm = 418.5669, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 17.955694
Epoch 30
Validation binary_cross_entropy = 8.105722
Epoch 31
Validation binary_cross_entropy = 9.928490
Epoch 32
Validation binary_cross_entropy = 16.402643
Epoch 33
Validation binary_cross_entropy = 13.920077
Epoch 34
Loss = 8.4060e+00, PNorm = 41.6700, GNorm = 365.3198, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 9.344541
Epoch 35
Validation binary_cross_entropy = 20.675280
Epoch 36
Validation binary_cross_entropy = 10.967112
Epoch 37
Validation binary_cross_entropy = 5.651247
Epoch 38
Validation binary_cross_entropy = 8.878887
Epoch 39
Loss = 1.8568e+01, PNorm = 41.7220, GNorm = 229.9102, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 8.145494
Epoch 40
Validation binary_cross_entropy = 5.175406
Epoch 41
Validation binary_cross_entropy = 6.368561
Epoch 42
Validation binary_cross_entropy = 6.018538
Epoch 43
Validation binary_cross_entropy = 6.235515
Epoch 44
Loss = 6.1197e+00, PNorm = 41.7692, GNorm = 198.9885, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 4.807894
Epoch 45
Validation binary_cross_entropy = 3.838438
Epoch 46
Validation binary_cross_entropy = 7.057178
Epoch 47
Validation binary_cross_entropy = 10.899878
Epoch 48
Validation binary_cross_entropy = 3.785357
Epoch 49
Loss = 9.6146e+00, PNorm = 41.8117, GNorm = 265.2006, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 3.961645
Epoch 50
Validation binary_cross_entropy = 5.171082
Epoch 51
Validation binary_cross_entropy = 6.259405
Epoch 52
Validation binary_cross_entropy = 6.333145
Epoch 53
Validation binary_cross_entropy = 4.261127
Epoch 54
Loss = 6.4082e+00, PNorm = 41.8546, GNorm = 166.6575, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 4.166736
Epoch 55
Validation binary_cross_entropy = 6.831749
Epoch 56
Validation binary_cross_entropy = 21.123266
Epoch 57
Validation binary_cross_entropy = 8.666853
Epoch 58
Validation binary_cross_entropy = 4.939587
Epoch 59
Loss = 5.7394e+00, PNorm = 41.8950, GNorm = 132.0196, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 5.370773
Epoch 60
Validation binary_cross_entropy = 6.268791
Epoch 61
Validation binary_cross_entropy = 6.225524
Epoch 62
Validation binary_cross_entropy = 5.691146
Epoch 63
Validation binary_cross_entropy = 5.275609
Epoch 64
Loss = 4.4546e+00, PNorm = 41.9301, GNorm = 178.2937, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 5.062079
Epoch 65
Validation binary_cross_entropy = 4.832870
Epoch 66
Validation binary_cross_entropy = 5.865128
Epoch 67
Validation binary_cross_entropy = 4.266732
Epoch 68
Validation binary_cross_entropy = 3.574029
Epoch 69
Loss = 9.8157e+00, PNorm = 41.9608, GNorm = 191.8454, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 3.215844
Epoch 70
Validation binary_cross_entropy = 3.554695
Epoch 71
Validation binary_cross_entropy = 3.343079
Epoch 72
Validation binary_cross_entropy = 7.637438
Epoch 73
Validation binary_cross_entropy = 5.374122
Epoch 74
Loss = 5.6481e+00, PNorm = 41.9886, GNorm = 179.5121, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 2.867265
Epoch 75
Validation binary_cross_entropy = 3.349334
Epoch 76
Validation binary_cross_entropy = 3.663540
Epoch 77
Validation binary_cross_entropy = 3.566424
Epoch 78
Validation binary_cross_entropy = 4.468492
Epoch 79
Loss = 4.7317e+00, PNorm = 42.0138, GNorm = 192.9790, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 4.489924
Epoch 80
Validation binary_cross_entropy = 4.424599
Epoch 81
Validation binary_cross_entropy = 4.490299
Epoch 82
Validation binary_cross_entropy = 3.674170
Epoch 83
Validation binary_cross_entropy = 2.664730
Epoch 84
Loss = 3.6502e+00, PNorm = 42.0392, GNorm = 188.5667, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 3.051903
Epoch 85
Validation binary_cross_entropy = 5.212500
Epoch 86
Validation binary_cross_entropy = 9.218849
Epoch 87
Validation binary_cross_entropy = 4.875967
Epoch 88
Validation binary_cross_entropy = 2.501955
Epoch 89
Loss = 4.6273e+00, PNorm = 42.0644, GNorm = 103.4709, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 2.455749
Epoch 90
Validation binary_cross_entropy = 2.390822
Epoch 91
Validation binary_cross_entropy = 2.991979
Epoch 92
Validation binary_cross_entropy = 3.092565
Epoch 93
Validation binary_cross_entropy = 2.318294
Epoch 94
Loss = 2.3907e+00, PNorm = 42.0864, GNorm = 117.3350, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 1.801889
Epoch 95
Validation binary_cross_entropy = 1.860579
Epoch 96
Validation binary_cross_entropy = 1.806313
Epoch 97
Validation binary_cross_entropy = 1.229570
Epoch 98
Validation binary_cross_entropy = 1.216991
Epoch 99
Loss = 1.8828e+00, PNorm = 42.1070, GNorm = 101.0293, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 1.170994
Epoch 100
Validation binary_cross_entropy = 1.148451
Epoch 101
Validation binary_cross_entropy = 1.138290
Epoch 102
Validation binary_cross_entropy = 1.668878
Epoch 103
Validation binary_cross_entropy = 1.720046
Epoch 104
Loss = 1.9935e+00, PNorm = 42.1242, GNorm = 80.1241, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 1.649394
Epoch 105
Validation binary_cross_entropy = 1.647397
Epoch 106
Validation binary_cross_entropy = 1.074334
Epoch 107
Validation binary_cross_entropy = 1.049918
Epoch 108
Validation binary_cross_entropy = 1.111684
Epoch 109
Loss = 2.6582e+00, PNorm = 42.1397, GNorm = 191.4956, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 1.014085
Epoch 110
Validation binary_cross_entropy = 1.005679
Epoch 111
Validation binary_cross_entropy = 1.017736
Epoch 112
Validation binary_cross_entropy = 0.990892
Epoch 113
Validation binary_cross_entropy = 1.027601
Epoch 114
Loss = 1.6612e+00, PNorm = 42.1543, GNorm = 93.8895, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 1.045022
Epoch 115
Validation binary_cross_entropy = 0.975864
Epoch 116
Validation binary_cross_entropy = 0.883980
Epoch 117
Validation binary_cross_entropy = 0.935210
Epoch 118
Validation binary_cross_entropy = 1.828448
Epoch 119
Loss = 1.2603e+00, PNorm = 42.1680, GNorm = 62.0306, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 1.350797
Epoch 120
Validation binary_cross_entropy = 0.828801
Epoch 121
Validation binary_cross_entropy = 0.686815
Epoch 122
Validation binary_cross_entropy = 0.674294
Epoch 123
Validation binary_cross_entropy = 0.676743
Epoch 124
Loss = 6.0698e-01, PNorm = 42.1819, GNorm = 40.3996, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.679611
Epoch 125
Validation binary_cross_entropy = 0.690661
Epoch 126
Validation binary_cross_entropy = 0.699641
Epoch 127
Validation binary_cross_entropy = 0.689596
Epoch 128
Validation binary_cross_entropy = 0.660099
Epoch 129
Loss = 2.3497e+00, PNorm = 42.1958, GNorm = 81.1646, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.590270
Epoch 130
Validation binary_cross_entropy = 0.645779
Epoch 131
Validation binary_cross_entropy = 0.668184
Epoch 132
Validation binary_cross_entropy = 0.598009
Epoch 133
Validation binary_cross_entropy = 0.617100
Epoch 134
Loss = 1.3570e+00, PNorm = 42.2094, GNorm = 68.7827, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.768962
Epoch 135
Validation binary_cross_entropy = 0.771501
Epoch 136
Validation binary_cross_entropy = 0.588009
Epoch 137
Validation binary_cross_entropy = 0.620194
Epoch 138
Validation binary_cross_entropy = 0.661923
Epoch 139
Loss = 8.1701e-01, PNorm = 42.2218, GNorm = 58.2841, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.705302
Epoch 140
Validation binary_cross_entropy = 0.682400
Epoch 141
Validation binary_cross_entropy = 0.597359
Epoch 142
Validation binary_cross_entropy = 0.548147
Epoch 143
Validation binary_cross_entropy = 0.577393
Epoch 144
Loss = 1.5501e+00, PNorm = 42.2335, GNorm = 73.1595, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.638723
Epoch 145
Validation binary_cross_entropy = 0.530297
Epoch 146
Validation binary_cross_entropy = 0.502932
Epoch 147
Validation binary_cross_entropy = 0.496593
Epoch 148
Validation binary_cross_entropy = 0.501260
Epoch 149
Loss = 1.2598e+00, PNorm = 42.2452, GNorm = 66.1506, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.498042
Epoch 150
Validation binary_cross_entropy = 0.491401
Epoch 151
Validation binary_cross_entropy = 0.509368
Epoch 152
Validation binary_cross_entropy = 0.556058
Epoch 153
Validation binary_cross_entropy = 0.701490
Epoch 154
Loss = 1.7127e+00, PNorm = 42.2562, GNorm = 82.8844, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.844058
Epoch 155
Validation binary_cross_entropy = 0.659723
Epoch 156
Validation binary_cross_entropy = 0.549693
Epoch 157
Validation binary_cross_entropy = 0.499119
Epoch 158
Validation binary_cross_entropy = 0.480812
Epoch 159
Loss = 7.1086e-01, PNorm = 42.2663, GNorm = 50.8259, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.447150
Epoch 160
Validation binary_cross_entropy = 0.425781
Epoch 161
Validation binary_cross_entropy = 0.405314
Epoch 162
Validation binary_cross_entropy = 0.398175
Epoch 163
Validation binary_cross_entropy = 0.403063
Epoch 164
Loss = 9.5976e-01, PNorm = 42.2758, GNorm = 67.8876, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.413691
Epoch 165
Validation binary_cross_entropy = 0.457333
Epoch 166
Validation binary_cross_entropy = 0.453180
Epoch 167
Validation binary_cross_entropy = 0.422990
Epoch 168
Validation binary_cross_entropy = 0.392766
Epoch 169
Loss = 9.6281e-01, PNorm = 42.2853, GNorm = 47.3647, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.377347
Epoch 170
Validation binary_cross_entropy = 0.383721
Epoch 171
Validation binary_cross_entropy = 0.387673
Epoch 172
Validation binary_cross_entropy = 0.391756
Epoch 173
Validation binary_cross_entropy = 0.414817
Epoch 174
Loss = 7.8208e-01, PNorm = 42.2942, GNorm = 64.1522, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.406810
Epoch 175
Validation binary_cross_entropy = 0.396144
Epoch 176
Validation binary_cross_entropy = 0.400694
Epoch 177
Validation binary_cross_entropy = 0.401530
Epoch 178
Validation binary_cross_entropy = 0.406942
Epoch 179
Loss = 7.3998e-01, PNorm = 42.3020, GNorm = 78.4662, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.415944
Epoch 180
Validation binary_cross_entropy = 0.412197
Epoch 181
Validation binary_cross_entropy = 0.411682
Epoch 182
Validation binary_cross_entropy = 0.404287
Epoch 183
Validation binary_cross_entropy = 0.409549
Epoch 184
Loss = 1.0352e+00, PNorm = 42.3091, GNorm = 70.5078, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.411313
Epoch 185
Validation binary_cross_entropy = 0.410905
Epoch 186
Validation binary_cross_entropy = 0.419206
Epoch 187
Validation binary_cross_entropy = 0.461038
Epoch 188
Validation binary_cross_entropy = 0.547873
Epoch 189
Loss = 1.2985e+00, PNorm = 42.3153, GNorm = 74.7498, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.595098
Epoch 190
Validation binary_cross_entropy = 0.550203
Epoch 191
Validation binary_cross_entropy = 0.464582
Epoch 192
Validation binary_cross_entropy = 0.420895
Epoch 193
Validation binary_cross_entropy = 0.397549
Epoch 194
Loss = 6.5374e-01, PNorm = 42.3218, GNorm = 50.7950, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.393967
Epoch 195
Validation binary_cross_entropy = 0.380375
Epoch 196
Validation binary_cross_entropy = 0.368192
Epoch 197
Validation binary_cross_entropy = 0.367118
Epoch 198
Validation binary_cross_entropy = 0.381143
Epoch 199
Loss = 4.8352e-01, PNorm = 42.3282, GNorm = 57.5092, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.397994
Epoch 200
Validation binary_cross_entropy = 0.424637
Epoch 201
Validation binary_cross_entropy = 0.384342
Epoch 202
Validation binary_cross_entropy = 0.379975
Epoch 203
Validation binary_cross_entropy = 0.377538
Epoch 204
Loss = 5.1002e-01, PNorm = 42.3351, GNorm = 42.2782, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.388390
Epoch 205
Validation binary_cross_entropy = 0.439712
Epoch 206
Validation binary_cross_entropy = 0.422640
Epoch 207
Validation binary_cross_entropy = 0.368119
Epoch 208
Validation binary_cross_entropy = 0.361996
Epoch 209
Loss = 6.7855e-01, PNorm = 42.3426, GNorm = 63.3274, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.372258
Epoch 210
Validation binary_cross_entropy = 0.429320
Epoch 211
Validation binary_cross_entropy = 0.497407
Epoch 212
Validation binary_cross_entropy = 0.583420
Epoch 213
Validation binary_cross_entropy = 0.592019
Epoch 214
Loss = 5.9226e-01, PNorm = 42.3493, GNorm = 45.2446, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.415958
Epoch 215
Validation binary_cross_entropy = 0.335860
Epoch 216
Validation binary_cross_entropy = 0.309778
Epoch 217
Validation binary_cross_entropy = 0.308452
Epoch 218
Validation binary_cross_entropy = 0.311954
Epoch 219
Loss = 6.3251e-01, PNorm = 42.3557, GNorm = 37.0583, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.318059
Epoch 220
Validation binary_cross_entropy = 0.327593
Epoch 221
Validation binary_cross_entropy = 0.337921
Epoch 222
Validation binary_cross_entropy = 0.346206
Epoch 223
Validation binary_cross_entropy = 0.336738
Epoch 224
Loss = 5.2139e-01, PNorm = 42.3627, GNorm = 21.1982, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.328566
Epoch 225
Validation binary_cross_entropy = 0.324228
Epoch 226
Validation binary_cross_entropy = 0.322840
Epoch 227
Validation binary_cross_entropy = 0.326849
Epoch 228
Validation binary_cross_entropy = 0.334714
Epoch 229
Loss = 5.1077e-01, PNorm = 42.3698, GNorm = 43.3079, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.398878
Epoch 230
Validation binary_cross_entropy = 0.482743
Epoch 231
Validation binary_cross_entropy = 0.434370
Epoch 232
Validation binary_cross_entropy = 0.364286
Epoch 233
Validation binary_cross_entropy = 0.343396
Epoch 234
Loss = 8.4948e-01, PNorm = 42.3769, GNorm = 55.7453, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.333058
Epoch 235
Validation binary_cross_entropy = 0.326733
Epoch 236
Validation binary_cross_entropy = 0.322480
Epoch 237
Validation binary_cross_entropy = 0.320628
Epoch 238
Validation binary_cross_entropy = 0.319919
Epoch 239
Loss = 4.2392e-01, PNorm = 42.3834, GNorm = 39.5756, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.328760
Epoch 240
Validation binary_cross_entropy = 0.334715
Epoch 241
Validation binary_cross_entropy = 0.338972
Epoch 242
Validation binary_cross_entropy = 0.335477
Epoch 243
Validation binary_cross_entropy = 0.328010
Epoch 244
Loss = 4.6375e-01, PNorm = 42.3897, GNorm = 40.4642, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.331039
Epoch 245
Validation binary_cross_entropy = 0.341696
Epoch 246
Validation binary_cross_entropy = 0.346095
Epoch 247
Validation binary_cross_entropy = 0.335629
Epoch 248
Validation binary_cross_entropy = 0.325482
Epoch 249
Loss = 7.6702e-01, PNorm = 42.3954, GNorm = 56.3529, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.328620
Epoch 250
Validation binary_cross_entropy = 0.353527
Epoch 251
Validation binary_cross_entropy = 0.394172
Epoch 252
Validation binary_cross_entropy = 0.435204
Epoch 253
Validation binary_cross_entropy = 0.430006
Epoch 254
Loss = 2.0810e-01, PNorm = 42.4007, GNorm = 15.1839, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.418576
Epoch 255
Validation binary_cross_entropy = 0.393363
Epoch 256
Validation binary_cross_entropy = 0.355342
Epoch 257
Validation binary_cross_entropy = 0.331955
Epoch 258
Validation binary_cross_entropy = 0.325616
Epoch 259
Loss = 7.9720e-01, PNorm = 42.4053, GNorm = 59.8067, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.317884
Epoch 260
Validation binary_cross_entropy = 0.321501
Epoch 261
Validation binary_cross_entropy = 0.340169
Epoch 262
Validation binary_cross_entropy = 0.368778
Epoch 263
Validation binary_cross_entropy = 0.381584
Epoch 264
Loss = 5.0742e-01, PNorm = 42.4099, GNorm = 30.8459, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.382514
Epoch 265
Validation binary_cross_entropy = 0.358027
Epoch 266
Validation binary_cross_entropy = 0.342567
Epoch 267
Validation binary_cross_entropy = 0.339365
Epoch 268
Validation binary_cross_entropy = 0.337566
Epoch 269
Loss = 3.3337e-01, PNorm = 42.4149, GNorm = 32.5577, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.342480
Epoch 270
Validation binary_cross_entropy = 0.365105
Epoch 271
Validation binary_cross_entropy = 0.389805
Epoch 272
Validation binary_cross_entropy = 0.409972
Epoch 273
Validation binary_cross_entropy = 0.447486
Epoch 274
Loss = 8.2434e-01, PNorm = 42.4194, GNorm = 47.5962, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.442590
Epoch 275
Validation binary_cross_entropy = 0.417054
Epoch 276
Validation binary_cross_entropy = 0.409184
Epoch 277
Validation binary_cross_entropy = 0.432214
Epoch 278
Validation binary_cross_entropy = 0.403676
Epoch 279
Loss = 3.5271e-01, PNorm = 42.4245, GNorm = 19.2874, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.390511
Epoch 280
Validation binary_cross_entropy = 0.377598
Epoch 281
Validation binary_cross_entropy = 0.369216
Epoch 282
Validation binary_cross_entropy = 0.376649
Epoch 283
Validation binary_cross_entropy = 0.369298
Epoch 284
Loss = 2.5512e-01, PNorm = 42.4296, GNorm = 29.2345, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.367114
Epoch 285
Validation binary_cross_entropy = 0.352016
Epoch 286
Validation binary_cross_entropy = 0.342425
Epoch 287
Validation binary_cross_entropy = 0.332845
Epoch 288
Validation binary_cross_entropy = 0.336616
Epoch 289
Loss = 4.8669e-01, PNorm = 42.4345, GNorm = 37.2336, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.336791
Epoch 290
Validation binary_cross_entropy = 0.338659
Epoch 291
Validation binary_cross_entropy = 0.342664
Epoch 292
Validation binary_cross_entropy = 0.337722
Epoch 293
Validation binary_cross_entropy = 0.330349
Epoch 294
Loss = 4.7407e-01, PNorm = 42.4392, GNorm = 27.9642, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.318353
Epoch 295
Validation binary_cross_entropy = 0.314509
Epoch 296
Validation binary_cross_entropy = 0.321357
Epoch 297
Validation binary_cross_entropy = 0.334100
Epoch 298
Validation binary_cross_entropy = 0.352939
Epoch 299
Loss = 4.1084e-01, PNorm = 42.4435, GNorm = 34.0346, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.373325
Model 0 best validation binary_cross_entropy = 0.308452 on epoch 217
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.207346
Ensemble test binary_cross_entropy = 0.207346
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 21.651779
Epoch 1
Validation binary_cross_entropy = 8.216189
Epoch 2
Validation binary_cross_entropy = 34.619148
Epoch 3
Validation binary_cross_entropy = 11.850739
Epoch 4
Loss = 2.8200e+01, PNorm = 41.0556, GNorm = 611.4699, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 64.798790
Epoch 5
Validation binary_cross_entropy = 13.073430
Epoch 6
Validation binary_cross_entropy = 30.429943
Epoch 7
Validation binary_cross_entropy = 8.692345
Epoch 8
Validation binary_cross_entropy = 21.549446
Epoch 9
Loss = 5.8263e+01, PNorm = 41.1592, GNorm = 828.6915, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 6.576609
Epoch 10
Validation binary_cross_entropy = 23.462666
Epoch 11
Validation binary_cross_entropy = 9.699903
Epoch 12
Validation binary_cross_entropy = 11.917447
Epoch 13
Validation binary_cross_entropy = 10.747417
Epoch 14
Loss = 1.6542e+01, PNorm = 41.3076, GNorm = 671.7881, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 7.970078
Epoch 15
Validation binary_cross_entropy = 17.353968
Epoch 16
Validation binary_cross_entropy = 5.700517
Epoch 17
Validation binary_cross_entropy = 7.164601
Epoch 18
Validation binary_cross_entropy = 36.109203
Epoch 19
Loss = 2.6065e+01, PNorm = 41.4308, GNorm = 708.7035, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 8.065946
Epoch 20
Validation binary_cross_entropy = 6.366147
Epoch 21
Validation binary_cross_entropy = 6.450873
Epoch 22
Validation binary_cross_entropy = 17.018162
Epoch 23
Validation binary_cross_entropy = 9.509205
Epoch 24
Loss = 1.9606e+01, PNorm = 41.5308, GNorm = 780.7313, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 7.960355
Epoch 25
Validation binary_cross_entropy = 8.304039
Epoch 26
Validation binary_cross_entropy = 8.507982
Epoch 27
Validation binary_cross_entropy = 18.073521
Epoch 28
Validation binary_cross_entropy = 6.771144
Epoch 29
Loss = 2.5843e+01, PNorm = 41.6149, GNorm = 1061.7380, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 6.908927
Epoch 30
Validation binary_cross_entropy = 12.314688
Epoch 31
Validation binary_cross_entropy = 10.183743
Epoch 32
Validation binary_cross_entropy = 8.618789
Epoch 33
Validation binary_cross_entropy = 10.876496
Epoch 34
Loss = 7.9876e+00, PNorm = 41.6875, GNorm = 298.8601, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 13.532498
Epoch 35
Validation binary_cross_entropy = 18.259064
Epoch 36
Validation binary_cross_entropy = 11.982728
Epoch 37
Validation binary_cross_entropy = 9.116694
Epoch 38
Validation binary_cross_entropy = 11.848259
Epoch 39
Loss = 1.6420e+01, PNorm = 41.7500, GNorm = 359.3091, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 32.148907
Epoch 40
Validation binary_cross_entropy = 16.904921
Epoch 41
Validation binary_cross_entropy = 7.772599
Epoch 42
Validation binary_cross_entropy = 7.483677
Epoch 43
Validation binary_cross_entropy = 13.197983
Epoch 44
Loss = 2.1004e+01, PNorm = 41.8077, GNorm = 367.1543, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 12.281433
Epoch 45
Validation binary_cross_entropy = 6.799836
Epoch 46
Validation binary_cross_entropy = 6.753265
Epoch 47
Validation binary_cross_entropy = 8.022653
Epoch 48
Validation binary_cross_entropy = 7.615903
Epoch 49
Loss = 1.3117e+01, PNorm = 41.8594, GNorm = 251.1376, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 5.522776
Epoch 50
Validation binary_cross_entropy = 5.630323
Epoch 51
Validation binary_cross_entropy = 5.362304
Epoch 52
Validation binary_cross_entropy = 5.474201
Epoch 53
Validation binary_cross_entropy = 5.165960
Epoch 54
Loss = 9.7906e+00, PNorm = 41.9008, GNorm = 155.4802, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 5.624231
Epoch 55
Validation binary_cross_entropy = 4.487165
Epoch 56
Validation binary_cross_entropy = 5.342415
Epoch 57
Validation binary_cross_entropy = 5.571448
Epoch 58
Validation binary_cross_entropy = 5.071168
Epoch 59
Loss = 9.0699e+00, PNorm = 41.9362, GNorm = 222.0549, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 4.689587
Epoch 60
Validation binary_cross_entropy = 4.915603
Epoch 61
Validation binary_cross_entropy = 5.027099
Epoch 62
Validation binary_cross_entropy = 4.148722
Epoch 63
Validation binary_cross_entropy = 3.818787
Epoch 64
Loss = 2.8175e+00, PNorm = 41.9700, GNorm = 154.7385, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 4.514832
Epoch 65
Validation binary_cross_entropy = 4.042741
Epoch 66
Validation binary_cross_entropy = 3.853719
Epoch 67
Validation binary_cross_entropy = 3.983289
Epoch 68
Validation binary_cross_entropy = 3.317973
Epoch 69
Loss = 6.8125e+00, PNorm = 41.9983, GNorm = 166.7374, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 3.410565
Epoch 70
Validation binary_cross_entropy = 3.041994
Epoch 71
Validation binary_cross_entropy = 3.040047
Epoch 72
Validation binary_cross_entropy = 3.072750
Epoch 73
Validation binary_cross_entropy = 4.602772
Epoch 74
Loss = 3.8634e+00, PNorm = 42.0233, GNorm = 153.1269, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 6.433466
Epoch 75
Validation binary_cross_entropy = 3.952395
Epoch 76
Validation binary_cross_entropy = 3.576875
Epoch 77
Validation binary_cross_entropy = 3.539659
Epoch 78
Validation binary_cross_entropy = 3.497244
Epoch 79
Loss = 7.0567e+00, PNorm = 42.0449, GNorm = 185.4192, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 2.945898
Epoch 80
Validation binary_cross_entropy = 3.099470
Epoch 81
Validation binary_cross_entropy = 2.767611
Epoch 82
Validation binary_cross_entropy = 2.489161
Epoch 83
Validation binary_cross_entropy = 3.334674
Epoch 84
Loss = 4.1076e+00, PNorm = 42.0690, GNorm = 146.3347, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 5.023546
Epoch 85
Validation binary_cross_entropy = 4.808254
Epoch 86
Validation binary_cross_entropy = 3.360258
Epoch 87
Validation binary_cross_entropy = 3.025422
Epoch 88
Validation binary_cross_entropy = 3.108491
Epoch 89
Loss = 3.2612e+00, PNorm = 42.0925, GNorm = 190.0988, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 3.435419
Epoch 90
Validation binary_cross_entropy = 3.850344
Epoch 91
Validation binary_cross_entropy = 4.807476
Epoch 92
Validation binary_cross_entropy = 5.107893
Epoch 93
Validation binary_cross_entropy = 3.294371
Epoch 94
Loss = 2.7707e+00, PNorm = 42.1163, GNorm = 146.5319, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 2.767320
Epoch 95
Validation binary_cross_entropy = 1.800145
Epoch 96
Validation binary_cross_entropy = 2.782055
Epoch 97
Validation binary_cross_entropy = 2.690295
Epoch 98
Validation binary_cross_entropy = 2.154588
Epoch 99
Loss = 1.9369e+00, PNorm = 42.1375, GNorm = 141.7168, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 2.111131
Epoch 100
Validation binary_cross_entropy = 2.034139
Epoch 101
Validation binary_cross_entropy = 1.910879
Epoch 102
Validation binary_cross_entropy = 2.442085
Epoch 103
Validation binary_cross_entropy = 2.408494
Epoch 104
Loss = 3.2549e+00, PNorm = 42.1569, GNorm = 117.2916, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 1.327534
Epoch 105
Validation binary_cross_entropy = 1.389351
Epoch 106
Validation binary_cross_entropy = 1.413786
Epoch 107
Validation binary_cross_entropy = 1.268254
Epoch 108
Validation binary_cross_entropy = 1.249535
Epoch 109
Loss = 1.6356e+00, PNorm = 42.1765, GNorm = 125.3733, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 1.210255
Epoch 110
Validation binary_cross_entropy = 1.143280
Epoch 111
Validation binary_cross_entropy = 1.146720
Epoch 112
Validation binary_cross_entropy = 1.145029
Epoch 113
Validation binary_cross_entropy = 1.158388
Epoch 114
Loss = 2.8746e+00, PNorm = 42.1944, GNorm = 121.5399, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 1.748222
Epoch 115
Validation binary_cross_entropy = 1.852672
Epoch 116
Validation binary_cross_entropy = 1.260664
Epoch 117
Validation binary_cross_entropy = 1.148060
Epoch 118
Validation binary_cross_entropy = 1.149797
Epoch 119
Loss = 2.4146e+00, PNorm = 42.2125, GNorm = 116.2446, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 1.158322
Epoch 120
Validation binary_cross_entropy = 1.151950
Epoch 121
Validation binary_cross_entropy = 1.229477
Epoch 122
Validation binary_cross_entropy = 1.121074
Epoch 123
Validation binary_cross_entropy = 0.998004
Epoch 124
Loss = 1.3808e+00, PNorm = 42.2278, GNorm = 207.6319, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.996401
Epoch 125
Validation binary_cross_entropy = 1.000647
Epoch 126
Validation binary_cross_entropy = 0.975314
Epoch 127
Validation binary_cross_entropy = 0.989299
Epoch 128
Validation binary_cross_entropy = 2.047089
Epoch 129
Loss = 1.3026e+00, PNorm = 42.2426, GNorm = 135.9284, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 2.105375
Epoch 130
Validation binary_cross_entropy = 2.051378
Epoch 131
Validation binary_cross_entropy = 1.522163
Epoch 132
Validation binary_cross_entropy = 1.015433
Epoch 133
Validation binary_cross_entropy = 0.977944
Epoch 134
Loss = 1.9878e+00, PNorm = 42.2575, GNorm = 102.1427, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.928059
Epoch 135
Validation binary_cross_entropy = 2.040167
Epoch 136
Validation binary_cross_entropy = 1.487203
Epoch 137
Validation binary_cross_entropy = 0.867838
Epoch 138
Validation binary_cross_entropy = 0.862902
Epoch 139
Loss = 2.4375e+00, PNorm = 42.2708, GNorm = 133.8702, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.996389
Epoch 140
Validation binary_cross_entropy = 1.006759
Epoch 141
Validation binary_cross_entropy = 0.913703
Epoch 142
Validation binary_cross_entropy = 0.814919
Epoch 143
Validation binary_cross_entropy = 0.773508
Epoch 144
Loss = 2.6449e+00, PNorm = 42.2860, GNorm = 118.7575, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.780023
Epoch 145
Validation binary_cross_entropy = 0.790620
Epoch 146
Validation binary_cross_entropy = 0.777436
Epoch 147
Validation binary_cross_entropy = 0.773348
Epoch 148
Validation binary_cross_entropy = 0.820027
Epoch 149
Loss = 1.6145e+00, PNorm = 42.3030, GNorm = 80.0193, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.740515
Epoch 150
Validation binary_cross_entropy = 0.916150
Epoch 151
Validation binary_cross_entropy = 1.164113
Epoch 152
Validation binary_cross_entropy = 1.090305
Epoch 153
Validation binary_cross_entropy = 0.827843
Epoch 154
Loss = 1.5957e+00, PNorm = 42.3199, GNorm = 82.8563, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.725365
Epoch 155
Validation binary_cross_entropy = 0.714850
Epoch 156
Validation binary_cross_entropy = 0.783149
Epoch 157
Validation binary_cross_entropy = 1.010530
Epoch 158
Validation binary_cross_entropy = 1.399426
Epoch 159
Loss = 1.1789e+00, PNorm = 42.3350, GNorm = 72.8311, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 1.229728
Epoch 160
Validation binary_cross_entropy = 1.022360
Epoch 161
Validation binary_cross_entropy = 0.765464
Epoch 162
Validation binary_cross_entropy = 0.694219
Epoch 163
Validation binary_cross_entropy = 0.667413
Epoch 164
Loss = 1.4799e+00, PNorm = 42.3476, GNorm = 79.7567, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.668307
Epoch 165
Validation binary_cross_entropy = 0.665539
Epoch 166
Validation binary_cross_entropy = 0.640640
Epoch 167
Validation binary_cross_entropy = 0.625265
Epoch 168
Validation binary_cross_entropy = 0.634372
Epoch 169
Loss = 1.5333e+00, PNorm = 42.3591, GNorm = 80.0640, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.612145
Epoch 170
Validation binary_cross_entropy = 0.598261
Epoch 171
Validation binary_cross_entropy = 0.600849
Epoch 172
Validation binary_cross_entropy = 0.829493
Epoch 173
Validation binary_cross_entropy = 0.852462
Epoch 174
Loss = 1.2700e+00, PNorm = 42.3696, GNorm = 45.5367, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.636056
Epoch 175
Validation binary_cross_entropy = 0.503913
Epoch 176
Validation binary_cross_entropy = 0.496322
Epoch 177
Validation binary_cross_entropy = 0.511204
Epoch 178
Validation binary_cross_entropy = 0.538779
Epoch 179
Loss = 1.6475e+00, PNorm = 42.3808, GNorm = 102.4303, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.566443
Epoch 180
Validation binary_cross_entropy = 0.567686
Epoch 181
Validation binary_cross_entropy = 0.649154
Epoch 182
Validation binary_cross_entropy = 0.767613
Epoch 183
Validation binary_cross_entropy = 0.709195
Epoch 184
Loss = 2.6053e-01, PNorm = 42.3923, GNorm = 62.0183, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.631705
Epoch 185
Validation binary_cross_entropy = 0.567765
Epoch 186
Validation binary_cross_entropy = 0.525332
Epoch 187
Validation binary_cross_entropy = 0.508474
Epoch 188
Validation binary_cross_entropy = 0.519651
Epoch 189
Loss = 9.7261e-01, PNorm = 42.4031, GNorm = 73.6716, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.559196
Epoch 190
Validation binary_cross_entropy = 0.581657
Epoch 191
Validation binary_cross_entropy = 0.546167
Epoch 192
Validation binary_cross_entropy = 0.499382
Epoch 193
Validation binary_cross_entropy = 0.460447
Epoch 194
Loss = 1.0551e+00, PNorm = 42.4137, GNorm = 90.0172, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.455211
Epoch 195
Validation binary_cross_entropy = 0.443374
Epoch 196
Validation binary_cross_entropy = 0.434471
Epoch 197
Validation binary_cross_entropy = 0.422051
Epoch 198
Validation binary_cross_entropy = 0.419611
Epoch 199
Loss = 4.4249e-01, PNorm = 42.4227, GNorm = 51.1081, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.405584
Epoch 200
Validation binary_cross_entropy = 0.391252
Epoch 201
Validation binary_cross_entropy = 0.380999
Epoch 202
Validation binary_cross_entropy = 0.376439
Epoch 203
Validation binary_cross_entropy = 0.388101
Epoch 204
Loss = 7.0556e-01, PNorm = 42.4301, GNorm = 75.9847, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.408728
Epoch 205
Validation binary_cross_entropy = 0.395477
Epoch 206
Validation binary_cross_entropy = 0.382162
Epoch 207
Validation binary_cross_entropy = 0.392988
Epoch 208
Validation binary_cross_entropy = 0.390293
Epoch 209
Loss = 5.7837e-01, PNorm = 42.4382, GNorm = 34.5513, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.393635
Epoch 210
Validation binary_cross_entropy = 0.420491
Epoch 211
Validation binary_cross_entropy = 0.534840
Epoch 212
Validation binary_cross_entropy = 0.659869
Epoch 213
Validation binary_cross_entropy = 0.652350
Epoch 214
Loss = 7.8729e-01, PNorm = 42.4462, GNorm = 28.4625, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.499917
Epoch 215
Validation binary_cross_entropy = 0.412072
Epoch 216
Validation binary_cross_entropy = 0.388237
Epoch 217
Validation binary_cross_entropy = 0.380624
Epoch 218
Validation binary_cross_entropy = 0.373836
Epoch 219
Loss = 9.9618e-01, PNorm = 42.4535, GNorm = 50.3760, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.402493
Epoch 220
Validation binary_cross_entropy = 0.442925
Epoch 221
Validation binary_cross_entropy = 0.491496
Epoch 222
Validation binary_cross_entropy = 0.523723
Epoch 223
Validation binary_cross_entropy = 0.496411
Epoch 224
Loss = 4.1697e-01, PNorm = 42.4617, GNorm = 35.9317, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.432582
Epoch 225
Validation binary_cross_entropy = 0.424373
Epoch 226
Validation binary_cross_entropy = 0.426371
Epoch 227
Validation binary_cross_entropy = 0.430417
Epoch 228
Validation binary_cross_entropy = 0.434910
Epoch 229
Loss = 3.4077e-01, PNorm = 42.4688, GNorm = 35.7062, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.424204
Epoch 230
Validation binary_cross_entropy = 0.406892
Epoch 231
Validation binary_cross_entropy = 0.398766
Epoch 232
Validation binary_cross_entropy = 0.399485
Epoch 233
Validation binary_cross_entropy = 0.404499
Epoch 234
Loss = 5.2107e-01, PNorm = 42.4757, GNorm = 48.8293, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.412536
Epoch 235
Validation binary_cross_entropy = 0.430270
Epoch 236
Validation binary_cross_entropy = 0.470607
Epoch 237
Validation binary_cross_entropy = 0.490603
Epoch 238
Validation binary_cross_entropy = 0.437772
Epoch 239
Loss = 7.0506e-01, PNorm = 42.4829, GNorm = 71.6118, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.403835
Epoch 240
Validation binary_cross_entropy = 0.389398
Epoch 241
Validation binary_cross_entropy = 0.386052
Epoch 242
Validation binary_cross_entropy = 0.397450
Epoch 243
Validation binary_cross_entropy = 0.440860
Epoch 244
Loss = 9.4536e-01, PNorm = 42.4914, GNorm = 44.2971, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.475039
Epoch 245
Validation binary_cross_entropy = 0.480045
Epoch 246
Validation binary_cross_entropy = 0.461666
Epoch 247
Validation binary_cross_entropy = 0.429342
Epoch 248
Validation binary_cross_entropy = 0.409335
Epoch 249
Loss = 7.3926e-01, PNorm = 42.4991, GNorm = 57.2562, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.407235
Epoch 250
Validation binary_cross_entropy = 0.415065
Epoch 251
Validation binary_cross_entropy = 0.426852
Epoch 252
Validation binary_cross_entropy = 0.431859
Epoch 253
Validation binary_cross_entropy = 0.430627
Epoch 254
Loss = 6.0609e-01, PNorm = 42.5066, GNorm = 48.3397, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.443277
Epoch 255
Validation binary_cross_entropy = 0.454820
Epoch 256
Validation binary_cross_entropy = 0.465496
Epoch 257
Validation binary_cross_entropy = 0.456553
Epoch 258
Validation binary_cross_entropy = 0.444425
Epoch 259
Loss = 5.5229e-01, PNorm = 42.5124, GNorm = 35.5637, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.431758
Epoch 260
Validation binary_cross_entropy = 0.425568
Epoch 261
Validation binary_cross_entropy = 0.421804
Epoch 262
Validation binary_cross_entropy = 0.418230
Epoch 263
Validation binary_cross_entropy = 0.408704
Epoch 264
Loss = 2.2271e-01, PNorm = 42.5173, GNorm = 46.8820, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.397688
Epoch 265
Validation binary_cross_entropy = 0.393785
Epoch 266
Validation binary_cross_entropy = 0.397984
Epoch 267
Validation binary_cross_entropy = 0.385057
Epoch 268
Validation binary_cross_entropy = 0.368023
Epoch 269
Loss = 5.7700e-01, PNorm = 42.5218, GNorm = 42.6774, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.367507
Epoch 270
Validation binary_cross_entropy = 0.368828
Epoch 271
Validation binary_cross_entropy = 0.369399
Epoch 272
Validation binary_cross_entropy = 0.372444
Epoch 273
Validation binary_cross_entropy = 0.373569
Epoch 274
Loss = 3.2727e-01, PNorm = 42.5263, GNorm = 36.0588, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.379084
Epoch 275
Validation binary_cross_entropy = 0.388370
Epoch 276
Validation binary_cross_entropy = 0.397572
Epoch 277
Validation binary_cross_entropy = 0.385320
Epoch 278
Validation binary_cross_entropy = 0.368817
Epoch 279
Loss = 6.2900e-01, PNorm = 42.5308, GNorm = 50.6447, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.353073
Epoch 280
Validation binary_cross_entropy = 0.348937
Epoch 281
Validation binary_cross_entropy = 0.349164
Epoch 282
Validation binary_cross_entropy = 0.350625
Epoch 283
Validation binary_cross_entropy = 0.348548
Epoch 284
Loss = 4.9468e-01, PNorm = 42.5355, GNorm = 44.4652, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.346730
Epoch 285
Validation binary_cross_entropy = 0.345155
Epoch 286
Validation binary_cross_entropy = 0.344812
Epoch 287
Validation binary_cross_entropy = 0.349905
Epoch 288
Validation binary_cross_entropy = 0.358853
Epoch 289
Loss = 3.3678e-01, PNorm = 42.5404, GNorm = 22.8645, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.379409
Epoch 290
Validation binary_cross_entropy = 0.388293
Epoch 291
Validation binary_cross_entropy = 0.387450
Epoch 292
Validation binary_cross_entropy = 0.386542
Epoch 293
Validation binary_cross_entropy = 0.386032
Epoch 294
Loss = 7.7787e-01, PNorm = 42.5453, GNorm = 28.0665, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.375418
Epoch 295
Validation binary_cross_entropy = 0.371115
Epoch 296
Validation binary_cross_entropy = 0.374886
Epoch 297
Validation binary_cross_entropy = 0.379012
Epoch 298
Validation binary_cross_entropy = 0.391912
Epoch 299
Loss = 2.3163e-01, PNorm = 42.5501, GNorm = 27.8127, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.416833
Model 0 best validation binary_cross_entropy = 0.344812 on epoch 286
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.208273
Ensemble test binary_cross_entropy = 0.208273
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 77.764832
Epoch 1
Validation binary_cross_entropy = 7.438004
Epoch 2
Validation binary_cross_entropy = 41.062729
Epoch 3
Validation binary_cross_entropy = 15.912540
Epoch 4
Loss = 2.4965e+01, PNorm = 41.0565, GNorm = 638.3500, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 6.389386
Epoch 5
Validation binary_cross_entropy = 86.315155
Epoch 6
Validation binary_cross_entropy = 7.625073
Epoch 7
Validation binary_cross_entropy = 6.526679
Epoch 8
Validation binary_cross_entropy = 76.267670
Epoch 9
Loss = 4.6468e+01, PNorm = 41.1560, GNorm = 536.1530, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 9.617516
Epoch 10
Validation binary_cross_entropy = 7.031842
Epoch 11
Validation binary_cross_entropy = 39.725090
Epoch 12
Validation binary_cross_entropy = 41.019897
Epoch 13
Validation binary_cross_entropy = 6.304720
Epoch 14
Loss = 3.3758e+01, PNorm = 41.2884, GNorm = 762.0727, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 44.903976
Epoch 15
Validation binary_cross_entropy = 46.175533
Epoch 16
Validation binary_cross_entropy = 7.217285
Epoch 17
Validation binary_cross_entropy = 6.489150
Epoch 18
Validation binary_cross_entropy = 30.852465
Epoch 19
Loss = 3.1986e+01, PNorm = 41.4039, GNorm = 738.3831, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 72.134781
Epoch 20
Validation binary_cross_entropy = 10.458686
Epoch 21
Validation binary_cross_entropy = 6.908203
Epoch 22
Validation binary_cross_entropy = 7.109097
Epoch 23
Validation binary_cross_entropy = 29.900537
Epoch 24
Loss = 1.5700e+01, PNorm = 41.5006, GNorm = 517.4794, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 21.013479
Epoch 25
Validation binary_cross_entropy = 10.009437
Epoch 26
Validation binary_cross_entropy = 8.001538
Epoch 27
Validation binary_cross_entropy = 14.794656
Epoch 28
Validation binary_cross_entropy = 34.972042
Epoch 29
Loss = 2.5415e+01, PNorm = 41.5784, GNorm = 475.2692, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 19.665140
Epoch 30
Validation binary_cross_entropy = 9.990464
Epoch 31
Validation binary_cross_entropy = 6.167413
Epoch 32
Validation binary_cross_entropy = 13.906415
Epoch 33
Validation binary_cross_entropy = 27.858471
Epoch 34
Loss = 1.3992e+01, PNorm = 41.6398, GNorm = 349.7108, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 20.786404
Epoch 35
Validation binary_cross_entropy = 8.084371
Epoch 36
Validation binary_cross_entropy = 6.551877
Epoch 37
Validation binary_cross_entropy = 11.548915
Epoch 38
Validation binary_cross_entropy = 14.604609
Epoch 39
Loss = 1.3370e+01, PNorm = 41.6909, GNorm = 395.4741, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 12.144812
Epoch 40
Validation binary_cross_entropy = 6.856668
Epoch 41
Validation binary_cross_entropy = 6.369568
Epoch 42
Validation binary_cross_entropy = 9.826891
Epoch 43
Validation binary_cross_entropy = 12.930490
Epoch 44
Loss = 6.0078e+00, PNorm = 41.7347, GNorm = 300.3670, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 10.138570
Epoch 45
Validation binary_cross_entropy = 5.190088
Epoch 46
Validation binary_cross_entropy = 5.297704
Epoch 47
Validation binary_cross_entropy = 6.919463
Epoch 48
Validation binary_cross_entropy = 10.031081
Epoch 49
Loss = 5.1524e+00, PNorm = 41.7746, GNorm = 294.6264, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 10.094287
Epoch 50
Validation binary_cross_entropy = 4.895293
Epoch 51
Validation binary_cross_entropy = 4.520258
Epoch 52
Validation binary_cross_entropy = 4.670667
Epoch 53
Validation binary_cross_entropy = 6.990770
Epoch 54
Loss = 5.4067e+00, PNorm = 41.8105, GNorm = 137.0594, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 7.587721
Epoch 55
Validation binary_cross_entropy = 6.267549
Epoch 56
Validation binary_cross_entropy = 4.419478
Epoch 57
Validation binary_cross_entropy = 3.533575
Epoch 58
Validation binary_cross_entropy = 3.296619
Epoch 59
Loss = 6.1948e+00, PNorm = 41.8447, GNorm = 169.0972, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 5.536434
Epoch 60
Validation binary_cross_entropy = 6.730062
Epoch 61
Validation binary_cross_entropy = 6.060737
Epoch 62
Validation binary_cross_entropy = 3.036990
Epoch 63
Validation binary_cross_entropy = 2.529596
Epoch 64
Loss = 5.0138e+00, PNorm = 41.8768, GNorm = 186.2889, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 2.896255
Epoch 65
Validation binary_cross_entropy = 5.900054
Epoch 66
Validation binary_cross_entropy = 8.114501
Epoch 67
Validation binary_cross_entropy = 5.065149
Epoch 68
Validation binary_cross_entropy = 3.304289
Epoch 69
Loss = 3.5515e+00, PNorm = 41.9069, GNorm = 104.0770, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 3.329978
Epoch 70
Validation binary_cross_entropy = 3.321287
Epoch 71
Validation binary_cross_entropy = 3.242217
Epoch 72
Validation binary_cross_entropy = 3.249336
Epoch 73
Validation binary_cross_entropy = 3.286135
Epoch 74
Loss = 2.6994e+00, PNorm = 41.9378, GNorm = 133.0222, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 3.852053
Epoch 75
Validation binary_cross_entropy = 2.755466
Epoch 76
Validation binary_cross_entropy = 1.836115
Epoch 77
Validation binary_cross_entropy = 2.158623
Epoch 78
Validation binary_cross_entropy = 5.400618
Epoch 79
Loss = 3.4176e+00, PNorm = 41.9671, GNorm = 117.6801, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 5.103441
Epoch 80
Validation binary_cross_entropy = 4.984675
Epoch 81
Validation binary_cross_entropy = 3.759459
Epoch 82
Validation binary_cross_entropy = 2.710487
Epoch 83
Validation binary_cross_entropy = 2.270899
Epoch 84
Loss = 4.0816e+00, PNorm = 41.9960, GNorm = 169.3894, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 2.222546
Epoch 85
Validation binary_cross_entropy = 3.105966
Epoch 86
Validation binary_cross_entropy = 3.092960
Epoch 87
Validation binary_cross_entropy = 2.568649
Epoch 88
Validation binary_cross_entropy = 1.997127
Epoch 89
Loss = 5.1971e+00, PNorm = 42.0199, GNorm = 145.4380, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 1.718745
Epoch 90
Validation binary_cross_entropy = 1.862069
Epoch 91
Validation binary_cross_entropy = 1.499999
Epoch 92
Validation binary_cross_entropy = 2.397150
Epoch 93
Validation binary_cross_entropy = 3.174759
Epoch 94
Loss = 2.9237e+00, PNorm = 42.0422, GNorm = 146.4014, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 3.091443
Epoch 95
Validation binary_cross_entropy = 1.179271
Epoch 96
Validation binary_cross_entropy = 1.111496
Epoch 97
Validation binary_cross_entropy = 1.081829
Epoch 98
Validation binary_cross_entropy = 1.571858
Epoch 99
Loss = 3.6591e+00, PNorm = 42.0644, GNorm = 147.6243, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 1.739963
Epoch 100
Validation binary_cross_entropy = 2.521032
Epoch 101
Validation binary_cross_entropy = 2.492840
Epoch 102
Validation binary_cross_entropy = 2.443183
Epoch 103
Validation binary_cross_entropy = 1.877431
Epoch 104
Loss = 1.8537e+00, PNorm = 42.0865, GNorm = 153.9343, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 1.625850
Epoch 105
Validation binary_cross_entropy = 1.124163
Epoch 106
Validation binary_cross_entropy = 1.193370
Epoch 107
Validation binary_cross_entropy = 1.064111
Epoch 108
Validation binary_cross_entropy = 1.076938
Epoch 109
Loss = 2.1509e+00, PNorm = 42.1094, GNorm = 128.2774, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 1.044574
Epoch 110
Validation binary_cross_entropy = 1.052444
Epoch 111
Validation binary_cross_entropy = 1.026247
Epoch 112
Validation binary_cross_entropy = 1.020812
Epoch 113
Validation binary_cross_entropy = 0.978107
Epoch 114
Loss = 1.1038e+00, PNorm = 42.1302, GNorm = 71.0632, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 1.465560
Epoch 115
Validation binary_cross_entropy = 1.445386
Epoch 116
Validation binary_cross_entropy = 0.909922
Epoch 117
Validation binary_cross_entropy = 0.938927
Epoch 118
Validation binary_cross_entropy = 0.951643
Epoch 119
Loss = 2.2491e+00, PNorm = 42.1457, GNorm = 86.3816, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.969544
Epoch 120
Validation binary_cross_entropy = 0.940202
Epoch 121
Validation binary_cross_entropy = 0.806855
Epoch 122
Validation binary_cross_entropy = 0.727793
Epoch 123
Validation binary_cross_entropy = 0.760181
Epoch 124
Loss = 1.5455e+00, PNorm = 42.1616, GNorm = 97.6692, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.776764
Epoch 125
Validation binary_cross_entropy = 0.841430
Epoch 126
Validation binary_cross_entropy = 0.809758
Epoch 127
Validation binary_cross_entropy = 0.763485
Epoch 128
Validation binary_cross_entropy = 0.731944
Epoch 129
Loss = 1.4886e+00, PNorm = 42.1766, GNorm = 90.5827, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.721528
Epoch 130
Validation binary_cross_entropy = 0.718458
Epoch 131
Validation binary_cross_entropy = 0.710280
Epoch 132
Validation binary_cross_entropy = 0.712664
Epoch 133
Validation binary_cross_entropy = 0.710374
Epoch 134
Loss = 7.4081e-01, PNorm = 42.1911, GNorm = 25.9003, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.755187
Epoch 135
Validation binary_cross_entropy = 0.795476
Epoch 136
Validation binary_cross_entropy = 0.729398
Epoch 137
Validation binary_cross_entropy = 0.661787
Epoch 138
Validation binary_cross_entropy = 0.657721
Epoch 139
Loss = 8.7301e-01, PNorm = 42.2046, GNorm = 112.6952, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.663323
Epoch 140
Validation binary_cross_entropy = 0.653612
Epoch 141
Validation binary_cross_entropy = 0.636287
Epoch 142
Validation binary_cross_entropy = 0.675838
Epoch 143
Validation binary_cross_entropy = 0.803834
Epoch 144
Loss = 2.6088e+00, PNorm = 42.2175, GNorm = 115.2535, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.872660
Epoch 145
Validation binary_cross_entropy = 0.644663
Epoch 146
Validation binary_cross_entropy = 0.595310
Epoch 147
Validation binary_cross_entropy = 0.577290
Epoch 148
Validation binary_cross_entropy = 0.571353
Epoch 149
Loss = 1.4524e+00, PNorm = 42.2313, GNorm = 85.6358, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.569374
Epoch 150
Validation binary_cross_entropy = 0.568557
Epoch 151
Validation binary_cross_entropy = 0.570056
Epoch 152
Validation binary_cross_entropy = 0.562640
Epoch 153
Validation binary_cross_entropy = 0.564120
Epoch 154
Loss = 8.2727e-01, PNorm = 42.2438, GNorm = 71.0599, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.565079
Epoch 155
Validation binary_cross_entropy = 0.564660
Epoch 156
Validation binary_cross_entropy = 0.563560
Epoch 157
Validation binary_cross_entropy = 0.549986
Epoch 158
Validation binary_cross_entropy = 0.531185
Epoch 159
Loss = 1.7256e+00, PNorm = 42.2534, GNorm = 84.8260, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.517141
Epoch 160
Validation binary_cross_entropy = 0.537947
Epoch 161
Validation binary_cross_entropy = 0.625200
Epoch 162
Validation binary_cross_entropy = 0.735857
Epoch 163
Validation binary_cross_entropy = 0.680839
Epoch 164
Loss = 8.8178e-01, PNorm = 42.2632, GNorm = 75.9193, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.584153
Epoch 165
Validation binary_cross_entropy = 0.557703
Epoch 166
Validation binary_cross_entropy = 0.550567
Epoch 167
Validation binary_cross_entropy = 0.568120
Epoch 168
Validation binary_cross_entropy = 0.607159
Epoch 169
Loss = 8.7304e-01, PNorm = 42.2749, GNorm = 64.5073, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.597336
Epoch 170
Validation binary_cross_entropy = 0.534458
Epoch 171
Validation binary_cross_entropy = 0.533227
Epoch 172
Validation binary_cross_entropy = 0.528491
Epoch 173
Validation binary_cross_entropy = 0.530987
Epoch 174
Loss = 1.0403e+00, PNorm = 42.2867, GNorm = 63.8603, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.551262
Epoch 175
Validation binary_cross_entropy = 0.577472
Epoch 176
Validation binary_cross_entropy = 0.642722
Epoch 177
Validation binary_cross_entropy = 0.616697
Epoch 178
Validation binary_cross_entropy = 0.544201
Epoch 179
Loss = 6.6548e-01, PNorm = 42.2987, GNorm = 42.7139, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.473596
Epoch 180
Validation binary_cross_entropy = 0.440830
Epoch 181
Validation binary_cross_entropy = 0.432783
Epoch 182
Validation binary_cross_entropy = 0.439942
Epoch 183
Validation binary_cross_entropy = 0.513523
Epoch 184
Loss = 9.3690e-01, PNorm = 42.3087, GNorm = 25.2654, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.617093
Epoch 185
Validation binary_cross_entropy = 0.628345
Epoch 186
Validation binary_cross_entropy = 0.514377
Epoch 187
Validation binary_cross_entropy = 0.437468
Epoch 188
Validation binary_cross_entropy = 0.420246
Epoch 189
Loss = 5.3683e-01, PNorm = 42.3189, GNorm = 44.2780, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.407405
Epoch 190
Validation binary_cross_entropy = 0.395690
Epoch 191
Validation binary_cross_entropy = 0.413862
Epoch 192
Validation binary_cross_entropy = 0.441597
Epoch 193
Validation binary_cross_entropy = 0.430853
Epoch 194
Loss = 4.3479e-01, PNorm = 42.3283, GNorm = 24.3496, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.395875
Epoch 195
Validation binary_cross_entropy = 0.378406
Epoch 196
Validation binary_cross_entropy = 0.369464
Epoch 197
Validation binary_cross_entropy = 0.359898
Epoch 198
Validation binary_cross_entropy = 0.353800
Epoch 199
Loss = 1.1294e+00, PNorm = 42.3358, GNorm = 59.3962, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.353442
Epoch 200
Validation binary_cross_entropy = 0.355001
Epoch 201
Validation binary_cross_entropy = 0.352255
Epoch 202
Validation binary_cross_entropy = 0.352851
Epoch 203
Validation binary_cross_entropy = 0.354591
Epoch 204
Loss = 4.0266e-01, PNorm = 42.3434, GNorm = 44.4113, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.358778
Epoch 205
Validation binary_cross_entropy = 0.366919
Epoch 206
Validation binary_cross_entropy = 0.368757
Epoch 207
Validation binary_cross_entropy = 0.375539
Epoch 208
Validation binary_cross_entropy = 0.380989
Epoch 209
Loss = 7.2285e-01, PNorm = 42.3519, GNorm = 40.5773, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.349947
Epoch 210
Validation binary_cross_entropy = 0.339441
Epoch 211
Validation binary_cross_entropy = 0.337890
Epoch 212
Validation binary_cross_entropy = 0.339788
Epoch 213
Validation binary_cross_entropy = 0.340828
Epoch 214
Loss = 8.1014e-01, PNorm = 42.3605, GNorm = 51.5038, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.340111
Epoch 215
Validation binary_cross_entropy = 0.339800
Epoch 216
Validation binary_cross_entropy = 0.344348
Epoch 217
Validation binary_cross_entropy = 0.374993
Epoch 218
Validation binary_cross_entropy = 0.436035
Epoch 219
Loss = 7.1873e-01, PNorm = 42.3694, GNorm = 49.6212, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.520650
Epoch 220
Validation binary_cross_entropy = 0.535808
Epoch 221
Validation binary_cross_entropy = 0.499025
Epoch 222
Validation binary_cross_entropy = 0.425637
Epoch 223
Validation binary_cross_entropy = 0.369811
Epoch 224
Loss = 5.9151e-01, PNorm = 42.3780, GNorm = 34.4482, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.351466
Epoch 225
Validation binary_cross_entropy = 0.362401
Epoch 226
Validation binary_cross_entropy = 0.359125
Epoch 227
Validation binary_cross_entropy = 0.352726
Epoch 228
Validation binary_cross_entropy = 0.350919
Epoch 229
Loss = 1.0899e+00, PNorm = 42.3850, GNorm = 68.2073, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.364017
Epoch 230
Validation binary_cross_entropy = 0.374176
Epoch 231
Validation binary_cross_entropy = 0.402503
Epoch 232
Validation binary_cross_entropy = 0.446237
Epoch 233
Validation binary_cross_entropy = 0.494378
Epoch 234
Loss = 8.0426e-01, PNorm = 42.3919, GNorm = 53.3296, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.486087
Epoch 235
Validation binary_cross_entropy = 0.459160
Epoch 236
Validation binary_cross_entropy = 0.437906
Epoch 237
Validation binary_cross_entropy = 0.416462
Epoch 238
Validation binary_cross_entropy = 0.386665
Epoch 239
Loss = 7.2532e-01, PNorm = 42.3989, GNorm = 41.6399, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.361880
Epoch 240
Validation binary_cross_entropy = 0.350623
Epoch 241
Validation binary_cross_entropy = 0.347480
Epoch 242
Validation binary_cross_entropy = 0.348210
Epoch 243
Validation binary_cross_entropy = 0.366929
Epoch 244
Loss = 4.1189e-01, PNorm = 42.4076, GNorm = 42.1405, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.421978
Epoch 245
Validation binary_cross_entropy = 0.493362
Epoch 246
Validation binary_cross_entropy = 0.539108
Epoch 247
Validation binary_cross_entropy = 0.514250
Epoch 248
Validation binary_cross_entropy = 0.486126
Epoch 249
Loss = 8.2972e-01, PNorm = 42.4157, GNorm = 43.2892, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.470899
Epoch 250
Validation binary_cross_entropy = 0.459047
Epoch 251
Validation binary_cross_entropy = 0.439506
Epoch 252
Validation binary_cross_entropy = 0.434926
Epoch 253
Validation binary_cross_entropy = 0.431632
Epoch 254
Loss = 4.6478e-01, PNorm = 42.4229, GNorm = 39.3861, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.443966
Epoch 255
Validation binary_cross_entropy = 0.458340
Epoch 256
Validation binary_cross_entropy = 0.454904
Epoch 257
Validation binary_cross_entropy = 0.423804
Epoch 258
Validation binary_cross_entropy = 0.385909
Epoch 259
Loss = 4.4875e-01, PNorm = 42.4295, GNorm = 29.1347, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.362329
Epoch 260
Validation binary_cross_entropy = 0.351175
Epoch 261
Validation binary_cross_entropy = 0.346249
Epoch 262
Validation binary_cross_entropy = 0.347691
Epoch 263
Validation binary_cross_entropy = 0.349540
Epoch 264
Loss = 2.0225e-01, PNorm = 42.4355, GNorm = 23.2436, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.359107
Epoch 265
Validation binary_cross_entropy = 0.366077
Epoch 266
Validation binary_cross_entropy = 0.372844
Epoch 267
Validation binary_cross_entropy = 0.381512
Epoch 268
Validation binary_cross_entropy = 0.379487
Epoch 269
Loss = 2.6724e-01, PNorm = 42.4407, GNorm = 17.4695, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.377331
Epoch 270
Validation binary_cross_entropy = 0.370629
Epoch 271
Validation binary_cross_entropy = 0.364668
Epoch 272
Validation binary_cross_entropy = 0.362178
Epoch 273
Validation binary_cross_entropy = 0.365069
Epoch 274
Loss = 3.8579e-01, PNorm = 42.4452, GNorm = 36.0912, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.371993
Epoch 275
Validation binary_cross_entropy = 0.386176
Epoch 276
Validation binary_cross_entropy = 0.406194
Epoch 277
Validation binary_cross_entropy = 0.413719
Epoch 278
Validation binary_cross_entropy = 0.402842
Epoch 279
Loss = 1.9772e-01, PNorm = 42.4498, GNorm = 11.5715, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.380165
Epoch 280
Validation binary_cross_entropy = 0.351845
Epoch 281
Validation binary_cross_entropy = 0.331789
Epoch 282
Validation binary_cross_entropy = 0.329671
Epoch 283
Validation binary_cross_entropy = 0.329677
Epoch 284
Loss = 4.8349e-01, PNorm = 42.4543, GNorm = 41.5096, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.330847
Epoch 285
Validation binary_cross_entropy = 0.337591
Epoch 286
Validation binary_cross_entropy = 0.347281
Epoch 287
Validation binary_cross_entropy = 0.354596
Epoch 288
Validation binary_cross_entropy = 0.354247
Epoch 289
Loss = 2.0650e-01, PNorm = 42.4588, GNorm = 22.2486, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.354175
Epoch 290
Validation binary_cross_entropy = 0.362279
Epoch 291
Validation binary_cross_entropy = 0.376258
Epoch 292
Validation binary_cross_entropy = 0.378716
Epoch 293
Validation binary_cross_entropy = 0.380835
Epoch 294
Loss = 6.3411e-01, PNorm = 42.4640, GNorm = 18.6535, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.390397
Epoch 295
Validation binary_cross_entropy = 0.406553
Epoch 296
Validation binary_cross_entropy = 0.414303
Epoch 297
Validation binary_cross_entropy = 0.410847
Epoch 298
Validation binary_cross_entropy = 0.383548
Epoch 299
Loss = 3.2284e-01, PNorm = 42.4691, GNorm = 24.1838, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.369028
Model 0 best validation binary_cross_entropy = 0.329671 on epoch 282
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.178487
Ensemble test binary_cross_entropy = 0.178487
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 88.787384
Epoch 1
Validation binary_cross_entropy = 6.117980
Epoch 2
Validation binary_cross_entropy = 85.792839
Epoch 3
Validation binary_cross_entropy = 22.614746
Epoch 4
Loss = 4.6907e+01, PNorm = 41.0560, GNorm = 1025.0203, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 7.118958
Epoch 5
Validation binary_cross_entropy = 89.813698
Epoch 6
Validation binary_cross_entropy = 10.517111
Epoch 7
Validation binary_cross_entropy = 6.422615
Epoch 8
Validation binary_cross_entropy = 57.393673
Epoch 9
Loss = 4.2342e+01, PNorm = 41.1544, GNorm = 1034.5970, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 6.164303
Epoch 10
Validation binary_cross_entropy = 6.572754
Epoch 11
Validation binary_cross_entropy = 27.469969
Epoch 12
Validation binary_cross_entropy = 45.751289
Epoch 13
Validation binary_cross_entropy = 6.478184
Epoch 14
Loss = 3.7078e+01, PNorm = 41.2872, GNorm = 835.0678, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 12.148566
Epoch 15
Validation binary_cross_entropy = 27.780926
Epoch 16
Validation binary_cross_entropy = 14.358655
Epoch 17
Validation binary_cross_entropy = 12.220415
Epoch 18
Validation binary_cross_entropy = 12.694921
Epoch 19
Loss = 2.5230e+01, PNorm = 41.3968, GNorm = 555.8999, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 5.339897
Epoch 20
Validation binary_cross_entropy = 6.307743
Epoch 21
Validation binary_cross_entropy = 5.196723
Epoch 22
Validation binary_cross_entropy = 7.167530
Epoch 23
Validation binary_cross_entropy = 16.184343
Epoch 24
Loss = 1.2332e+01, PNorm = 41.4820, GNorm = 259.8567, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 8.132570
Epoch 25
Validation binary_cross_entropy = 8.174247
Epoch 26
Validation binary_cross_entropy = 32.564983
Epoch 27
Validation binary_cross_entropy = 20.599401
Epoch 28
Validation binary_cross_entropy = 6.256358
Epoch 29
Loss = 1.9232e+01, PNorm = 41.5505, GNorm = 492.8239, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 17.561762
Epoch 30
Validation binary_cross_entropy = 33.164383
Epoch 31
Validation binary_cross_entropy = 18.434145
Epoch 32
Validation binary_cross_entropy = 5.302791
Epoch 33
Validation binary_cross_entropy = 5.344949
Epoch 34
Loss = 6.1483e+00, PNorm = 41.6115, GNorm = 154.8901, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 23.512884
Epoch 35
Validation binary_cross_entropy = 28.329130
Epoch 36
Validation binary_cross_entropy = 4.952856
Epoch 37
Validation binary_cross_entropy = 6.005313
Epoch 38
Validation binary_cross_entropy = 4.770021
Epoch 39
Loss = 7.0867e+00, PNorm = 41.6682, GNorm = 257.6330, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 22.322803
Epoch 40
Validation binary_cross_entropy = 34.234589
Epoch 41
Validation binary_cross_entropy = 5.377611
Epoch 42
Validation binary_cross_entropy = 5.003447
Epoch 43
Validation binary_cross_entropy = 4.498745
Epoch 44
Loss = 5.9588e+00, PNorm = 41.7231, GNorm = 123.3993, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 20.406153
Epoch 45
Validation binary_cross_entropy = 17.678829
Epoch 46
Validation binary_cross_entropy = 5.117308
Epoch 47
Validation binary_cross_entropy = 4.642578
Epoch 48
Validation binary_cross_entropy = 4.903369
Epoch 49
Loss = 8.3085e+00, PNorm = 41.7763, GNorm = 309.0129, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 4.578157
Epoch 50
Validation binary_cross_entropy = 8.347466
Epoch 51
Validation binary_cross_entropy = 5.654371
Epoch 52
Validation binary_cross_entropy = 4.107891
Epoch 53
Validation binary_cross_entropy = 4.096197
Epoch 54
Loss = 4.4575e+00, PNorm = 41.8246, GNorm = 160.8560, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 3.963616
Epoch 55
Validation binary_cross_entropy = 3.853709
Epoch 56
Validation binary_cross_entropy = 3.784895
Epoch 57
Validation binary_cross_entropy = 5.959470
Epoch 58
Validation binary_cross_entropy = 6.206886
Epoch 59
Loss = 5.9119e+00, PNorm = 41.8635, GNorm = 235.5806, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 7.515548
Epoch 60
Validation binary_cross_entropy = 4.438200
Epoch 61
Validation binary_cross_entropy = 2.652959
Epoch 62
Validation binary_cross_entropy = 3.165206
Epoch 63
Validation binary_cross_entropy = 4.171091
Epoch 64
Loss = 4.1741e+00, PNorm = 41.8960, GNorm = 123.6218, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 5.612854
Epoch 65
Validation binary_cross_entropy = 4.781629
Epoch 66
Validation binary_cross_entropy = 3.535243
Epoch 67
Validation binary_cross_entropy = 2.686073
Epoch 68
Validation binary_cross_entropy = 2.420662
Epoch 69
Loss = 3.7806e+00, PNorm = 41.9254, GNorm = 177.4771, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 2.261547
Epoch 70
Validation binary_cross_entropy = 2.576574
Epoch 71
Validation binary_cross_entropy = 4.451613
Epoch 72
Validation binary_cross_entropy = 3.341192
Epoch 73
Validation binary_cross_entropy = 2.277615
Epoch 74
Loss = 3.2443e+00, PNorm = 41.9512, GNorm = 133.2194, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 1.259982
Epoch 75
Validation binary_cross_entropy = 1.307459
Epoch 76
Validation binary_cross_entropy = 1.651657
Epoch 77
Validation binary_cross_entropy = 3.076699
Epoch 78
Validation binary_cross_entropy = 4.016927
Epoch 79
Loss = 5.5580e+00, PNorm = 41.9739, GNorm = 119.9059, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 2.894456
Epoch 80
Validation binary_cross_entropy = 2.145817
Epoch 81
Validation binary_cross_entropy = 1.706442
Epoch 82
Validation binary_cross_entropy = 1.801741
Epoch 83
Validation binary_cross_entropy = 1.667443
Epoch 84
Loss = 3.5805e+00, PNorm = 41.9949, GNorm = 159.4367, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 1.601009
Epoch 85
Validation binary_cross_entropy = 2.744285
Epoch 86
Validation binary_cross_entropy = 2.829919
Epoch 87
Validation binary_cross_entropy = 2.210644
Epoch 88
Validation binary_cross_entropy = 1.630488
Epoch 89
Loss = 3.0060e+00, PNorm = 42.0154, GNorm = 103.8056, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 1.156134
Epoch 90
Validation binary_cross_entropy = 1.127619
Epoch 91
Validation binary_cross_entropy = 1.011810
Epoch 92
Validation binary_cross_entropy = 2.050136
Epoch 93
Validation binary_cross_entropy = 2.695363
Epoch 94
Loss = 2.9189e+00, PNorm = 42.0331, GNorm = 120.1748, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 2.979274
Epoch 95
Validation binary_cross_entropy = 2.972407
Epoch 96
Validation binary_cross_entropy = 2.998889
Epoch 97
Validation binary_cross_entropy = 2.185550
Epoch 98
Validation binary_cross_entropy = 0.898748
Epoch 99
Loss = 2.3208e+00, PNorm = 42.0506, GNorm = 154.1377, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.864358
Epoch 100
Validation binary_cross_entropy = 0.871909
Epoch 101
Validation binary_cross_entropy = 2.137361
Epoch 102
Validation binary_cross_entropy = 1.442621
Epoch 103
Validation binary_cross_entropy = 0.826370
Epoch 104
Loss = 1.2123e+00, PNorm = 42.0670, GNorm = 96.0171, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.818071
Epoch 105
Validation binary_cross_entropy = 0.819214
Epoch 106
Validation binary_cross_entropy = 0.881978
Epoch 107
Validation binary_cross_entropy = 1.299414
Epoch 108
Validation binary_cross_entropy = 1.894383
Epoch 109
Loss = 1.9866e+00, PNorm = 42.0818, GNorm = 69.1013, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 1.033530
Epoch 110
Validation binary_cross_entropy = 0.806172
Epoch 111
Validation binary_cross_entropy = 0.702465
Epoch 112
Validation binary_cross_entropy = 0.728418
Epoch 113
Validation binary_cross_entropy = 0.669964
Epoch 114
Loss = 1.8671e+00, PNorm = 42.0973, GNorm = 98.1917, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.768853
Epoch 115
Validation binary_cross_entropy = 0.909283
Epoch 116
Validation binary_cross_entropy = 0.953537
Epoch 117
Validation binary_cross_entropy = 0.846664
Epoch 118
Validation binary_cross_entropy = 0.682363
Epoch 119
Loss = 2.1040e+00, PNorm = 42.1114, GNorm = 76.6999, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.609543
Epoch 120
Validation binary_cross_entropy = 0.589670
Epoch 121
Validation binary_cross_entropy = 0.593221
Epoch 122
Validation binary_cross_entropy = 0.603579
Epoch 123
Validation binary_cross_entropy = 0.581749
Epoch 124
Loss = 1.0233e+00, PNorm = 42.1254, GNorm = 34.5230, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.540766
Epoch 125
Validation binary_cross_entropy = 0.524904
Epoch 126
Validation binary_cross_entropy = 0.521332
Epoch 127
Validation binary_cross_entropy = 0.506942
Epoch 128
Validation binary_cross_entropy = 0.484210
Epoch 129
Loss = 7.8503e-01, PNorm = 42.1383, GNorm = 49.8347, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.474195
Epoch 130
Validation binary_cross_entropy = 0.473512
Epoch 131
Validation binary_cross_entropy = 0.483694
Epoch 132
Validation binary_cross_entropy = 0.473855
Epoch 133
Validation binary_cross_entropy = 0.462676
Epoch 134
Loss = 1.3898e+00, PNorm = 42.1510, GNorm = 62.8259, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.471215
Epoch 135
Validation binary_cross_entropy = 0.470362
Epoch 136
Validation binary_cross_entropy = 0.457039
Epoch 137
Validation binary_cross_entropy = 0.458218
Epoch 138
Validation binary_cross_entropy = 0.442807
Epoch 139
Loss = 1.7920e+00, PNorm = 42.1629, GNorm = 69.8818, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.435827
Epoch 140
Validation binary_cross_entropy = 0.430861
Epoch 141
Validation binary_cross_entropy = 0.425107
Epoch 142
Validation binary_cross_entropy = 0.412722
Epoch 143
Validation binary_cross_entropy = 0.409521
Epoch 144
Loss = 6.6772e-01, PNorm = 42.1764, GNorm = 35.9367, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.412250
Epoch 145
Validation binary_cross_entropy = 0.409797
Epoch 146
Validation binary_cross_entropy = 0.407234
Epoch 147
Validation binary_cross_entropy = 0.428219
Epoch 148
Validation binary_cross_entropy = 0.459266
Epoch 149
Loss = 1.3302e+00, PNorm = 42.1896, GNorm = 74.8214, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.439881
Epoch 150
Validation binary_cross_entropy = 0.431881
Epoch 151
Validation binary_cross_entropy = 0.415217
Epoch 152
Validation binary_cross_entropy = 0.423121
Epoch 153
Validation binary_cross_entropy = 0.424524
Epoch 154
Loss = 9.5673e-01, PNorm = 42.2015, GNorm = 56.3671, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.436003
Epoch 155
Validation binary_cross_entropy = 0.529860
Epoch 156
Validation binary_cross_entropy = 0.697856
Epoch 157
Validation binary_cross_entropy = 0.739883
Epoch 158
Validation binary_cross_entropy = 0.619894
Epoch 159
Loss = 9.9690e-01, PNorm = 42.2126, GNorm = 46.2039, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.504061
Epoch 160
Validation binary_cross_entropy = 0.465521
Epoch 161
Validation binary_cross_entropy = 0.449049
Epoch 162
Validation binary_cross_entropy = 0.437246
Epoch 163
Validation binary_cross_entropy = 0.428809
Epoch 164
Loss = 1.5690e+00, PNorm = 42.2227, GNorm = 79.7073, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.420093
Epoch 165
Validation binary_cross_entropy = 0.419545
Epoch 166
Validation binary_cross_entropy = 0.419193
Epoch 167
Validation binary_cross_entropy = 0.419422
Epoch 168
Validation binary_cross_entropy = 0.405156
Epoch 169
Loss = 5.1360e-01, PNorm = 42.2326, GNorm = 52.3309, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.379727
Epoch 170
Validation binary_cross_entropy = 0.359893
Epoch 171
Validation binary_cross_entropy = 0.355006
Epoch 172
Validation binary_cross_entropy = 0.356147
Epoch 173
Validation binary_cross_entropy = 0.359030
Epoch 174
Loss = 4.9928e-01, PNorm = 42.2413, GNorm = 37.3293, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.366099
Epoch 175
Validation binary_cross_entropy = 0.364591
Epoch 176
Validation binary_cross_entropy = 0.363654
Epoch 177
Validation binary_cross_entropy = 0.365916
Epoch 178
Validation binary_cross_entropy = 0.367432
Epoch 179
Loss = 3.4352e-01, PNorm = 42.2484, GNorm = 52.8804, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.371521
Epoch 180
Validation binary_cross_entropy = 0.374043
Epoch 181
Validation binary_cross_entropy = 0.377398
Epoch 182
Validation binary_cross_entropy = 0.378916
Epoch 183
Validation binary_cross_entropy = 0.377036
Epoch 184
Loss = 5.0698e-01, PNorm = 42.2556, GNorm = 29.3653, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.372768
Epoch 185
Validation binary_cross_entropy = 0.372693
Epoch 186
Validation binary_cross_entropy = 0.390394
Epoch 187
Validation binary_cross_entropy = 0.449312
Epoch 188
Validation binary_cross_entropy = 0.437073
Epoch 189
Loss = 7.5115e-01, PNorm = 42.2630, GNorm = 58.6378, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.389297
Epoch 190
Validation binary_cross_entropy = 0.369319
Epoch 191
Validation binary_cross_entropy = 0.357367
Epoch 192
Validation binary_cross_entropy = 0.349329
Epoch 193
Validation binary_cross_entropy = 0.345094
Epoch 194
Loss = 1.2823e+00, PNorm = 42.2711, GNorm = 86.3501, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.331617
Epoch 195
Validation binary_cross_entropy = 0.327088
Epoch 196
Validation binary_cross_entropy = 0.326196
Epoch 197
Validation binary_cross_entropy = 0.328116
Epoch 198
Validation binary_cross_entropy = 0.332369
Epoch 199
Loss = 8.0753e-01, PNorm = 42.2791, GNorm = 39.4209, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.349537
Epoch 200
Validation binary_cross_entropy = 0.370334
Epoch 201
Validation binary_cross_entropy = 0.383084
Epoch 202
Validation binary_cross_entropy = 0.370169
Epoch 203
Validation binary_cross_entropy = 0.347894
Epoch 204
Loss = 6.0861e-01, PNorm = 42.2865, GNorm = 48.3192, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.341312
Epoch 205
Validation binary_cross_entropy = 0.330961
Epoch 206
Validation binary_cross_entropy = 0.329874
Epoch 207
Validation binary_cross_entropy = 0.327024
Epoch 208
Validation binary_cross_entropy = 0.337333
Epoch 209
Loss = 1.0445e+00, PNorm = 42.2939, GNorm = 49.2037, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.354716
Epoch 210
Validation binary_cross_entropy = 0.397413
Epoch 211
Validation binary_cross_entropy = 0.452116
Epoch 212
Validation binary_cross_entropy = 0.519129
Epoch 213
Validation binary_cross_entropy = 0.543144
Epoch 214
Loss = 7.4910e-01, PNorm = 42.3011, GNorm = 43.2038, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.488681
Epoch 215
Validation binary_cross_entropy = 0.414860
Epoch 216
Validation binary_cross_entropy = 0.361360
Epoch 217
Validation binary_cross_entropy = 0.328739
Epoch 218
Validation binary_cross_entropy = 0.322101
Epoch 219
Loss = 1.3504e+00, PNorm = 42.3084, GNorm = 74.7643, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.323867
Epoch 220
Validation binary_cross_entropy = 0.330677
Epoch 221
Validation binary_cross_entropy = 0.340059
Epoch 222
Validation binary_cross_entropy = 0.355251
Epoch 223
Validation binary_cross_entropy = 0.355410
Epoch 224
Loss = 6.6474e-01, PNorm = 42.3161, GNorm = 59.6427, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.336204
Epoch 225
Validation binary_cross_entropy = 0.328941
Epoch 226
Validation binary_cross_entropy = 0.328249
Epoch 227
Validation binary_cross_entropy = 0.330790
Epoch 228
Validation binary_cross_entropy = 0.346418
Epoch 229
Loss = 8.6756e-01, PNorm = 42.3232, GNorm = 39.9891, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.390590
Epoch 230
Validation binary_cross_entropy = 0.455935
Epoch 231
Validation binary_cross_entropy = 0.454481
Epoch 232
Validation binary_cross_entropy = 0.402031
Epoch 233
Validation binary_cross_entropy = 0.355554
Epoch 234
Loss = 4.3351e-01, PNorm = 42.3300, GNorm = 19.9991, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.330235
Epoch 235
Validation binary_cross_entropy = 0.329013
Epoch 236
Validation binary_cross_entropy = 0.342371
Epoch 237
Validation binary_cross_entropy = 0.368533
Epoch 238
Validation binary_cross_entropy = 0.380487
Epoch 239
Loss = 3.3376e-01, PNorm = 42.3363, GNorm = 35.3938, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.382168
Epoch 240
Validation binary_cross_entropy = 0.365024
Epoch 241
Validation binary_cross_entropy = 0.366539
Epoch 242
Validation binary_cross_entropy = 0.360826
Epoch 243
Validation binary_cross_entropy = 0.353578
Epoch 244
Loss = 3.6849e-01, PNorm = 42.3423, GNorm = 20.6576, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.351685
Epoch 245
Validation binary_cross_entropy = 0.366148
Epoch 246
Validation binary_cross_entropy = 0.385382
Epoch 247
Validation binary_cross_entropy = 0.402312
Epoch 248
Validation binary_cross_entropy = 0.413084
Epoch 249
Loss = 6.8581e-01, PNorm = 42.3480, GNorm = 25.3480, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.379808
Epoch 250
Validation binary_cross_entropy = 0.370743
Epoch 251
Validation binary_cross_entropy = 0.363248
Epoch 252
Validation binary_cross_entropy = 0.359412
Epoch 253
Validation binary_cross_entropy = 0.362480
Epoch 254
Loss = 3.4483e-01, PNorm = 42.3533, GNorm = 31.8921, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.362533
Epoch 255
Validation binary_cross_entropy = 0.368697
Epoch 256
Validation binary_cross_entropy = 0.374270
Epoch 257
Validation binary_cross_entropy = 0.393448
Epoch 258
Validation binary_cross_entropy = 0.409867
Epoch 259
Loss = 4.9484e-01, PNorm = 42.3582, GNorm = 41.8093, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.419162
Epoch 260
Validation binary_cross_entropy = 0.392558
Epoch 261
Validation binary_cross_entropy = 0.377517
Epoch 262
Validation binary_cross_entropy = 0.358981
Epoch 263
Validation binary_cross_entropy = 0.363133
Epoch 264
Loss = 4.3319e-01, PNorm = 42.3633, GNorm = 37.3191, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.376872
Epoch 265
Validation binary_cross_entropy = 0.401317
Epoch 266
Validation binary_cross_entropy = 0.434224
Epoch 267
Validation binary_cross_entropy = 0.432328
Epoch 268
Validation binary_cross_entropy = 0.407427
Epoch 269
Loss = 3.9273e-01, PNorm = 42.3687, GNorm = 35.0859, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.391641
Epoch 270
Validation binary_cross_entropy = 0.370033
Epoch 271
Validation binary_cross_entropy = 0.354013
Epoch 272
Validation binary_cross_entropy = 0.348433
Epoch 273
Validation binary_cross_entropy = 0.353294
Epoch 274
Loss = 4.1128e-01, PNorm = 42.3737, GNorm = 28.6756, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.356081
Epoch 275
Validation binary_cross_entropy = 0.356237
Epoch 276
Validation binary_cross_entropy = 0.352153
Epoch 277
Validation binary_cross_entropy = 0.350323
Epoch 278
Validation binary_cross_entropy = 0.352485
Epoch 279
Loss = 3.6850e-01, PNorm = 42.3780, GNorm = 28.9738, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.359252
Epoch 280
Validation binary_cross_entropy = 0.365364
Epoch 281
Validation binary_cross_entropy = 0.370897
Epoch 282
Validation binary_cross_entropy = 0.381759
Epoch 283
Validation binary_cross_entropy = 0.401371
Epoch 284
Loss = 4.4227e-01, PNorm = 42.3826, GNorm = 28.5607, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.405221
Epoch 285
Validation binary_cross_entropy = 0.391831
Epoch 286
Validation binary_cross_entropy = 0.390566
Epoch 287
Validation binary_cross_entropy = 0.422787
Epoch 288
Validation binary_cross_entropy = 0.428124
Epoch 289
Loss = 3.4496e-01, PNorm = 42.3884, GNorm = 19.4998, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.414739
Epoch 290
Validation binary_cross_entropy = 0.397169
Epoch 291
Validation binary_cross_entropy = 0.388766
Epoch 292
Validation binary_cross_entropy = 0.376774
Epoch 293
Validation binary_cross_entropy = 0.365379
Epoch 294
Loss = 2.9879e-01, PNorm = 42.3938, GNorm = 35.5073, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.359497
Epoch 295
Validation binary_cross_entropy = 0.365208
Epoch 296
Validation binary_cross_entropy = 0.385685
Epoch 297
Validation binary_cross_entropy = 0.401525
Epoch 298
Validation binary_cross_entropy = 0.407492
Epoch 299
Loss = 2.2749e-01, PNorm = 42.3995, GNorm = 22.2694, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.416378
Model 0 best validation binary_cross_entropy = 0.322101 on epoch 218
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.182696
Ensemble test binary_cross_entropy = 0.182696
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 58.541252
Epoch 1
Validation binary_cross_entropy = 26.489454
Epoch 2
Validation binary_cross_entropy = 72.254868
Epoch 3
Validation binary_cross_entropy = 8.389568
Epoch 4
Loss = 4.2675e+01, PNorm = 41.0565, GNorm = 700.6170, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 50.417240
Epoch 5
Validation binary_cross_entropy = 8.943746
Epoch 6
Validation binary_cross_entropy = 9.536332
Epoch 7
Validation binary_cross_entropy = 21.726988
Epoch 8
Validation binary_cross_entropy = 6.428112
Epoch 9
Loss = 4.6408e+01, PNorm = 41.1592, GNorm = 1044.9802, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 26.676472
Epoch 10
Validation binary_cross_entropy = 17.333014
Epoch 11
Validation binary_cross_entropy = 7.329596
Epoch 12
Validation binary_cross_entropy = 6.529785
Epoch 13
Validation binary_cross_entropy = 37.081318
Epoch 14
Loss = 3.0282e+01, PNorm = 41.2962, GNorm = 403.9983, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 6.178651
Epoch 15
Validation binary_cross_entropy = 12.003756
Epoch 16
Validation binary_cross_entropy = 25.676195
Epoch 17
Validation binary_cross_entropy = 7.477312
Epoch 18
Validation binary_cross_entropy = 9.834590
Epoch 19
Loss = 1.8712e+01, PNorm = 41.4169, GNorm = 484.5733, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 20.992563
Epoch 20
Validation binary_cross_entropy = 19.652321
Epoch 21
Validation binary_cross_entropy = 13.873210
Epoch 22
Validation binary_cross_entropy = 7.552862
Epoch 23
Validation binary_cross_entropy = 7.181395
Epoch 24
Loss = 2.6803e+01, PNorm = 41.5113, GNorm = 522.8954, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 33.075222
Epoch 25
Validation binary_cross_entropy = 10.927988
Epoch 26
Validation binary_cross_entropy = 6.307212
Epoch 27
Validation binary_cross_entropy = 10.309593
Epoch 28
Validation binary_cross_entropy = 27.300442
Epoch 29
Loss = 2.1556e+01, PNorm = 41.5866, GNorm = 493.5604, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 11.751441
Epoch 30
Validation binary_cross_entropy = 6.725924
Epoch 31
Validation binary_cross_entropy = 7.302557
Epoch 32
Validation binary_cross_entropy = 23.202480
Epoch 33
Validation binary_cross_entropy = 11.737244
Epoch 34
Loss = 6.3567e+00, PNorm = 41.6499, GNorm = 135.1356, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 7.534133
Epoch 35
Validation binary_cross_entropy = 7.637417
Epoch 36
Validation binary_cross_entropy = 7.618211
Epoch 37
Validation binary_cross_entropy = 7.612984
Epoch 38
Validation binary_cross_entropy = 6.728702
Epoch 39
Loss = 8.1870e+00, PNorm = 41.7051, GNorm = 212.0451, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 5.514771
Epoch 40
Validation binary_cross_entropy = 6.060962
Epoch 41
Validation binary_cross_entropy = 5.583725
Epoch 42
Validation binary_cross_entropy = 5.663795
Epoch 43
Validation binary_cross_entropy = 5.415827
Epoch 44
Loss = 1.0982e+01, PNorm = 41.7524, GNorm = 187.1539, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 4.965889
Epoch 45
Validation binary_cross_entropy = 5.457948
Epoch 46
Validation binary_cross_entropy = 4.753866
Epoch 47
Validation binary_cross_entropy = 11.193248
Epoch 48
Validation binary_cross_entropy = 25.340946
Epoch 49
Loss = 1.0457e+01, PNorm = 41.7926, GNorm = 343.5638, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 5.455780
Epoch 50
Validation binary_cross_entropy = 4.332439
Epoch 51
Validation binary_cross_entropy = 4.057214
Epoch 52
Validation binary_cross_entropy = 9.865563
Epoch 53
Validation binary_cross_entropy = 10.595737
Epoch 54
Loss = 7.9798e+00, PNorm = 41.8334, GNorm = 222.3079, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 8.049634
Epoch 55
Validation binary_cross_entropy = 4.359005
Epoch 56
Validation binary_cross_entropy = 5.862255
Epoch 57
Validation binary_cross_entropy = 6.393481
Epoch 58
Validation binary_cross_entropy = 10.668401
Epoch 59
Loss = 4.8437e+00, PNorm = 41.8707, GNorm = 197.9939, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 12.567133
Epoch 60
Validation binary_cross_entropy = 6.798335
Epoch 61
Validation binary_cross_entropy = 3.982378
Epoch 62
Validation binary_cross_entropy = 4.220417
Epoch 63
Validation binary_cross_entropy = 6.159411
Epoch 64
Loss = 4.4872e+00, PNorm = 41.9001, GNorm = 122.4443, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 5.521853
Epoch 65
Validation binary_cross_entropy = 4.557584
Epoch 66
Validation binary_cross_entropy = 4.076178
Epoch 67
Validation binary_cross_entropy = 3.663249
Epoch 68
Validation binary_cross_entropy = 4.309165
Epoch 69
Loss = 3.4791e+00, PNorm = 41.9261, GNorm = 194.3814, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 4.348181
Epoch 70
Validation binary_cross_entropy = 3.209672
Epoch 71
Validation binary_cross_entropy = 3.192147
Epoch 72
Validation binary_cross_entropy = 2.941373
Epoch 73
Validation binary_cross_entropy = 3.430983
Epoch 74
Loss = 3.3461e+00, PNorm = 41.9542, GNorm = 146.3203, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 5.757071
Epoch 75
Validation binary_cross_entropy = 6.504424
Epoch 76
Validation binary_cross_entropy = 3.674141
Epoch 77
Validation binary_cross_entropy = 2.963305
Epoch 78
Validation binary_cross_entropy = 2.972893
Epoch 79
Loss = 2.0473e+00, PNorm = 41.9836, GNorm = 127.1428, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 2.999541
Epoch 80
Validation binary_cross_entropy = 5.213115
Epoch 81
Validation binary_cross_entropy = 7.046775
Epoch 82
Validation binary_cross_entropy = 3.394415
Epoch 83
Validation binary_cross_entropy = 2.446654
Epoch 84
Loss = 4.4742e+00, PNorm = 42.0128, GNorm = 199.1938, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 2.714619
Epoch 85
Validation binary_cross_entropy = 2.301957
Epoch 86
Validation binary_cross_entropy = 2.812998
Epoch 87
Validation binary_cross_entropy = 4.278934
Epoch 88
Validation binary_cross_entropy = 4.280647
Epoch 89
Loss = 4.0695e+00, PNorm = 42.0400, GNorm = 140.8403, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 2.613832
Epoch 90
Validation binary_cross_entropy = 2.298984
Epoch 91
Validation binary_cross_entropy = 2.003585
Epoch 92
Validation binary_cross_entropy = 2.592351
Epoch 93
Validation binary_cross_entropy = 2.384033
Epoch 94
Loss = 3.7047e+00, PNorm = 42.0643, GNorm = 129.2624, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 2.375857
Epoch 95
Validation binary_cross_entropy = 2.244044
Epoch 96
Validation binary_cross_entropy = 1.755222
Epoch 97
Validation binary_cross_entropy = 1.188563
Epoch 98
Validation binary_cross_entropy = 1.683609
Epoch 99
Loss = 2.2227e+00, PNorm = 42.0851, GNorm = 117.8352, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 1.541193
Epoch 100
Validation binary_cross_entropy = 1.728274
Epoch 101
Validation binary_cross_entropy = 3.050109
Epoch 102
Validation binary_cross_entropy = 1.669477
Epoch 103
Validation binary_cross_entropy = 1.571987
Epoch 104
Loss = 2.1011e+00, PNorm = 42.1024, GNorm = 115.4543, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 1.144709
Epoch 105
Validation binary_cross_entropy = 1.216372
Epoch 106
Validation binary_cross_entropy = 1.165963
Epoch 107
Validation binary_cross_entropy = 1.607358
Epoch 108
Validation binary_cross_entropy = 1.513793
Epoch 109
Loss = 2.3355e+00, PNorm = 42.1181, GNorm = 119.7002, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 1.494226
Epoch 110
Validation binary_cross_entropy = 1.474996
Epoch 111
Validation binary_cross_entropy = 1.427535
Epoch 112
Validation binary_cross_entropy = 1.395244
Epoch 113
Validation binary_cross_entropy = 1.355829
Epoch 114
Loss = 2.5100e+00, PNorm = 42.1313, GNorm = 163.9339, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 1.422796
Epoch 115
Validation binary_cross_entropy = 1.475065
Epoch 116
Validation binary_cross_entropy = 1.378647
Epoch 117
Validation binary_cross_entropy = 1.323178
Epoch 118
Validation binary_cross_entropy = 0.773965
Epoch 119
Loss = 1.4423e+00, PNorm = 42.1450, GNorm = 53.9726, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.698077
Epoch 120
Validation binary_cross_entropy = 0.689348
Epoch 121
Validation binary_cross_entropy = 0.666587
Epoch 122
Validation binary_cross_entropy = 0.653574
Epoch 123
Validation binary_cross_entropy = 0.650849
Epoch 124
Loss = 8.6978e-01, PNorm = 42.1591, GNorm = 51.5272, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.614604
Epoch 125
Validation binary_cross_entropy = 0.611461
Epoch 126
Validation binary_cross_entropy = 0.615661
Epoch 127
Validation binary_cross_entropy = 0.604102
Epoch 128
Validation binary_cross_entropy = 0.595071
Epoch 129
Loss = 1.0612e+00, PNorm = 42.1722, GNorm = 106.1006, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.578751
Epoch 130
Validation binary_cross_entropy = 0.582395
Epoch 131
Validation binary_cross_entropy = 0.580312
Epoch 132
Validation binary_cross_entropy = 0.564998
Epoch 133
Validation binary_cross_entropy = 0.617939
Epoch 134
Loss = 9.3701e-01, PNorm = 42.1844, GNorm = 54.3625, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.688705
Epoch 135
Validation binary_cross_entropy = 0.693054
Epoch 136
Validation binary_cross_entropy = 0.665886
Epoch 137
Validation binary_cross_entropy = 0.592636
Epoch 138
Validation binary_cross_entropy = 0.598004
Epoch 139
Loss = 6.6989e-01, PNorm = 42.1949, GNorm = 77.8727, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.601871
Epoch 140
Validation binary_cross_entropy = 0.598463
Epoch 141
Validation binary_cross_entropy = 0.614672
Epoch 142
Validation binary_cross_entropy = 0.648699
Epoch 143
Validation binary_cross_entropy = 0.677614
Epoch 144
Loss = 1.1000e+00, PNorm = 42.2055, GNorm = 69.8754, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.682297
Epoch 145
Validation binary_cross_entropy = 0.657468
Epoch 146
Validation binary_cross_entropy = 0.632612
Epoch 147
Validation binary_cross_entropy = 0.611921
Epoch 148
Validation binary_cross_entropy = 0.616255
Epoch 149
Loss = 1.5348e+00, PNorm = 42.2176, GNorm = 86.6523, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.615809
Epoch 150
Validation binary_cross_entropy = 0.611169
Epoch 151
Validation binary_cross_entropy = 0.581047
Epoch 152
Validation binary_cross_entropy = 0.564588
Epoch 153
Validation binary_cross_entropy = 0.637946
Epoch 154
Loss = 1.1998e+00, PNorm = 42.2297, GNorm = 97.4526, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.683029
Epoch 155
Validation binary_cross_entropy = 0.582910
Epoch 156
Validation binary_cross_entropy = 0.562905
Epoch 157
Validation binary_cross_entropy = 0.608531
Epoch 158
Validation binary_cross_entropy = 0.603665
Epoch 159
Loss = 5.3962e-01, PNorm = 42.2408, GNorm = 62.8334, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.563768
Epoch 160
Validation binary_cross_entropy = 0.551388
Epoch 161
Validation binary_cross_entropy = 0.574533
Epoch 162
Validation binary_cross_entropy = 0.605028
Epoch 163
Validation binary_cross_entropy = 0.591487
Epoch 164
Loss = 7.9455e-01, PNorm = 42.2498, GNorm = 42.0363, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.544439
Epoch 165
Validation binary_cross_entropy = 0.534384
Epoch 166
Validation binary_cross_entropy = 0.543800
Epoch 167
Validation binary_cross_entropy = 0.548788
Epoch 168
Validation binary_cross_entropy = 0.551156
Epoch 169
Loss = 9.7267e-01, PNorm = 42.2581, GNorm = 58.3026, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.548211
Epoch 170
Validation binary_cross_entropy = 0.533892
Epoch 171
Validation binary_cross_entropy = 0.525340
Epoch 172
Validation binary_cross_entropy = 0.516042
Epoch 173
Validation binary_cross_entropy = 0.510534
Epoch 174
Loss = 1.0016e+00, PNorm = 42.2659, GNorm = 55.6507, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.500154
Epoch 175
Validation binary_cross_entropy = 0.491623
Epoch 176
Validation binary_cross_entropy = 0.485172
Epoch 177
Validation binary_cross_entropy = 0.487774
Epoch 178
Validation binary_cross_entropy = 0.486922
Epoch 179
Loss = 7.1747e-01, PNorm = 42.2736, GNorm = 42.3950, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.487664
Epoch 180
Validation binary_cross_entropy = 0.481404
Epoch 181
Validation binary_cross_entropy = 0.470357
Epoch 182
Validation binary_cross_entropy = 0.463558
Epoch 183
Validation binary_cross_entropy = 0.461059
Epoch 184
Loss = 7.0710e-01, PNorm = 42.2810, GNorm = 54.0661, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.458105
Epoch 185
Validation binary_cross_entropy = 0.459035
Epoch 186
Validation binary_cross_entropy = 0.462125
Epoch 187
Validation binary_cross_entropy = 0.460895
Epoch 188
Validation binary_cross_entropy = 0.466472
Epoch 189
Loss = 8.7554e-01, PNorm = 42.2882, GNorm = 89.0674, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.485136
Epoch 190
Validation binary_cross_entropy = 0.518098
Epoch 191
Validation binary_cross_entropy = 0.516317
Epoch 192
Validation binary_cross_entropy = 0.475788
Epoch 193
Validation binary_cross_entropy = 0.434571
Epoch 194
Loss = 6.8135e-01, PNorm = 42.2971, GNorm = 36.9151, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.412309
Epoch 195
Validation binary_cross_entropy = 0.402673
Epoch 196
Validation binary_cross_entropy = 0.400152
Epoch 197
Validation binary_cross_entropy = 0.397273
Epoch 198
Validation binary_cross_entropy = 0.391166
Epoch 199
Loss = 9.2891e-01, PNorm = 42.3049, GNorm = 56.1431, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.392429
Epoch 200
Validation binary_cross_entropy = 0.395305
Epoch 201
Validation binary_cross_entropy = 0.400404
Epoch 202
Validation binary_cross_entropy = 0.391980
Epoch 203
Validation binary_cross_entropy = 0.393657
Epoch 204
Loss = 2.6889e-01, PNorm = 42.3111, GNorm = 59.3525, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.388631
Epoch 205
Validation binary_cross_entropy = 0.379865
Epoch 206
Validation binary_cross_entropy = 0.380064
Epoch 207
Validation binary_cross_entropy = 0.377417
Epoch 208
Validation binary_cross_entropy = 0.378667
Epoch 209
Loss = 7.1867e-01, PNorm = 42.3178, GNorm = 37.0987, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.384356
Epoch 210
Validation binary_cross_entropy = 0.403576
Epoch 211
Validation binary_cross_entropy = 0.413249
Epoch 212
Validation binary_cross_entropy = 0.406376
Epoch 213
Validation binary_cross_entropy = 0.417808
Epoch 214
Loss = 7.4737e-01, PNorm = 42.3260, GNorm = 36.5306, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.450954
Epoch 215
Validation binary_cross_entropy = 0.491803
Epoch 216
Validation binary_cross_entropy = 0.509479
Epoch 217
Validation binary_cross_entropy = 0.453218
Epoch 218
Validation binary_cross_entropy = 0.397075
Epoch 219
Loss = 6.7165e-01, PNorm = 42.3330, GNorm = 46.7588, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.376888
Epoch 220
Validation binary_cross_entropy = 0.372523
Epoch 221
Validation binary_cross_entropy = 0.373723
Epoch 222
Validation binary_cross_entropy = 0.379113
Epoch 223
Validation binary_cross_entropy = 0.394596
Epoch 224
Loss = 8.8561e-01, PNorm = 42.3394, GNorm = 26.2110, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.408670
Epoch 225
Validation binary_cross_entropy = 0.411261
Epoch 226
Validation binary_cross_entropy = 0.418387
Epoch 227
Validation binary_cross_entropy = 0.404553
Epoch 228
Validation binary_cross_entropy = 0.392948
Epoch 229
Loss = 6.8389e-01, PNorm = 42.3461, GNorm = 42.9536, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.380859
Epoch 230
Validation binary_cross_entropy = 0.378162
Epoch 231
Validation binary_cross_entropy = 0.391815
Epoch 232
Validation binary_cross_entropy = 0.414593
Epoch 233
Validation binary_cross_entropy = 0.449538
Epoch 234
Loss = 5.0341e-01, PNorm = 42.3531, GNorm = 29.5148, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.457735
Epoch 235
Validation binary_cross_entropy = 0.469719
Epoch 236
Validation binary_cross_entropy = 0.468152
Epoch 237
Validation binary_cross_entropy = 0.470833
Epoch 238
Validation binary_cross_entropy = 0.468882
Epoch 239
Loss = 4.3355e-01, PNorm = 42.3597, GNorm = 33.3508, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.433532
Epoch 240
Validation binary_cross_entropy = 0.405090
Epoch 241
Validation binary_cross_entropy = 0.395557
Epoch 242
Validation binary_cross_entropy = 0.409304
Epoch 243
Validation binary_cross_entropy = 0.418888
Epoch 244
Loss = 2.6118e-01, PNorm = 42.3665, GNorm = 29.6077, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.431002
Epoch 245
Validation binary_cross_entropy = 0.445925
Epoch 246
Validation binary_cross_entropy = 0.432906
Epoch 247
Validation binary_cross_entropy = 0.398180
Epoch 248
Validation binary_cross_entropy = 0.393642
Epoch 249
Loss = 5.6128e-01, PNorm = 42.3735, GNorm = 39.2024, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.402289
Epoch 250
Validation binary_cross_entropy = 0.425058
Epoch 251
Validation binary_cross_entropy = 0.458485
Epoch 252
Validation binary_cross_entropy = 0.492461
Epoch 253
Validation binary_cross_entropy = 0.495455
Epoch 254
Loss = 3.1462e-01, PNorm = 42.3803, GNorm = 29.1802, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.468414
Epoch 255
Validation binary_cross_entropy = 0.440799
Epoch 256
Validation binary_cross_entropy = 0.416898
Epoch 257
Validation binary_cross_entropy = 0.411988
Epoch 258
Validation binary_cross_entropy = 0.400727
Epoch 259
Loss = 4.5233e-01, PNorm = 42.3871, GNorm = 36.3426, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.376070
Epoch 260
Validation binary_cross_entropy = 0.368667
Epoch 261
Validation binary_cross_entropy = 0.362930
Epoch 262
Validation binary_cross_entropy = 0.360213
Epoch 263
Validation binary_cross_entropy = 0.366091
Epoch 264
Loss = 3.7629e-01, PNorm = 42.3941, GNorm = 33.4507, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.369814
Epoch 265
Validation binary_cross_entropy = 0.370639
Epoch 266
Validation binary_cross_entropy = 0.361698
Epoch 267
Validation binary_cross_entropy = 0.359291
Epoch 268
Validation binary_cross_entropy = 0.363570
Epoch 269
Loss = 3.4574e-01, PNorm = 42.4002, GNorm = 45.9077, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.371861
Epoch 270
Validation binary_cross_entropy = 0.379755
Epoch 271
Validation binary_cross_entropy = 0.384129
Epoch 272
Validation binary_cross_entropy = 0.383107
Epoch 273
Validation binary_cross_entropy = 0.385274
Epoch 274
Loss = 6.4291e-01, PNorm = 42.4054, GNorm = 32.7093, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.389024
Epoch 275
Validation binary_cross_entropy = 0.385369
Epoch 276
Validation binary_cross_entropy = 0.378731
Epoch 277
Validation binary_cross_entropy = 0.370546
Epoch 278
Validation binary_cross_entropy = 0.368624
Epoch 279
Loss = 6.4012e-01, PNorm = 42.4099, GNorm = 52.8064, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.365316
Epoch 280
Validation binary_cross_entropy = 0.365928
Epoch 281
Validation binary_cross_entropy = 0.370492
Epoch 282
Validation binary_cross_entropy = 0.369698
Epoch 283
Validation binary_cross_entropy = 0.378228
Epoch 284
Loss = 6.8105e-01, PNorm = 42.4157, GNorm = 73.1440, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.379568
Epoch 285
Validation binary_cross_entropy = 0.380271
Epoch 286
Validation binary_cross_entropy = 0.381235
Epoch 287
Validation binary_cross_entropy = 0.390406
Epoch 288
Validation binary_cross_entropy = 0.429505
Epoch 289
Loss = 8.7522e-01, PNorm = 42.4216, GNorm = 43.6491, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.490987
Epoch 290
Validation binary_cross_entropy = 0.532219
Epoch 291
Validation binary_cross_entropy = 0.544404
Epoch 292
Validation binary_cross_entropy = 0.495051
Epoch 293
Validation binary_cross_entropy = 0.444257
Epoch 294
Loss = 6.5236e-01, PNorm = 42.4280, GNorm = 53.5617, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.391528
Epoch 295
Validation binary_cross_entropy = 0.367243
Epoch 296
Validation binary_cross_entropy = 0.357073
Epoch 297
Validation binary_cross_entropy = 0.353758
Epoch 298
Validation binary_cross_entropy = 0.349796
Epoch 299
Loss = 4.0922e-01, PNorm = 42.4340, GNorm = 17.8904, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.346452
Model 0 best validation binary_cross_entropy = 0.346452 on epoch 299
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.171335
Ensemble test binary_cross_entropy = 0.171335
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 11.021443
Epoch 1
Validation binary_cross_entropy = 40.072960
Epoch 2
Validation binary_cross_entropy = 47.874619
Epoch 3
Validation binary_cross_entropy = 10.762028
Epoch 4
Loss = 3.2759e+01, PNorm = 41.0563, GNorm = 515.8598, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 10.816838
Epoch 5
Validation binary_cross_entropy = 14.481781
Epoch 6
Validation binary_cross_entropy = 7.636048
Epoch 7
Validation binary_cross_entropy = 48.916801
Epoch 8
Validation binary_cross_entropy = 6.709888
Epoch 9
Loss = 4.6656e+01, PNorm = 41.1585, GNorm = 603.3642, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 18.958532
Epoch 10
Validation binary_cross_entropy = 6.586099
Epoch 11
Validation binary_cross_entropy = 19.198637
Epoch 12
Validation binary_cross_entropy = 11.245134
Epoch 13
Validation binary_cross_entropy = 6.080171
Epoch 14
Loss = 4.6314e+01, PNorm = 41.2952, GNorm = 775.1751, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 47.025391
Epoch 15
Validation binary_cross_entropy = 66.948395
Epoch 16
Validation binary_cross_entropy = 8.372788
Epoch 17
Validation binary_cross_entropy = 7.005164
Epoch 18
Validation binary_cross_entropy = 32.682220
Epoch 19
Loss = 3.0974e+01, PNorm = 41.4177, GNorm = 846.2642, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 30.406487
Epoch 20
Validation binary_cross_entropy = 6.979429
Epoch 21
Validation binary_cross_entropy = 6.634316
Epoch 22
Validation binary_cross_entropy = 14.603230
Epoch 23
Validation binary_cross_entropy = 10.032970
Epoch 24
Loss = 1.4037e+01, PNorm = 41.5175, GNorm = 656.0876, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 6.719849
Epoch 25
Validation binary_cross_entropy = 20.584373
Epoch 26
Validation binary_cross_entropy = 15.949968
Epoch 27
Validation binary_cross_entropy = 5.753015
Epoch 28
Validation binary_cross_entropy = 5.839095
Epoch 29
Loss = 1.4911e+01, PNorm = 41.5949, GNorm = 297.2512, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 17.125586
Epoch 30
Validation binary_cross_entropy = 21.944048
Epoch 31
Validation binary_cross_entropy = 7.055539
Epoch 32
Validation binary_cross_entropy = 5.952440
Epoch 33
Validation binary_cross_entropy = 9.441463
Epoch 34
Loss = 1.0121e+01, PNorm = 41.6558, GNorm = 375.5501, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 17.667852
Epoch 35
Validation binary_cross_entropy = 8.757364
Epoch 36
Validation binary_cross_entropy = 5.823703
Epoch 37
Validation binary_cross_entropy = 6.493734
Epoch 38
Validation binary_cross_entropy = 9.106588
Epoch 39
Loss = 1.3948e+01, PNorm = 41.7034, GNorm = 428.0764, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 6.114180
Epoch 40
Validation binary_cross_entropy = 5.487384
Epoch 41
Validation binary_cross_entropy = 6.361762
Epoch 42
Validation binary_cross_entropy = 10.288447
Epoch 43
Validation binary_cross_entropy = 9.673126
Epoch 44
Loss = 7.5501e+00, PNorm = 41.7456, GNorm = 302.6474, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 5.714775
Epoch 45
Validation binary_cross_entropy = 5.473769
Epoch 46
Validation binary_cross_entropy = 5.868703
Epoch 47
Validation binary_cross_entropy = 8.013347
Epoch 48
Validation binary_cross_entropy = 8.496925
Epoch 49
Loss = 8.4108e+00, PNorm = 41.7863, GNorm = 188.4144, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 5.631767
Epoch 50
Validation binary_cross_entropy = 4.370935
Epoch 51
Validation binary_cross_entropy = 5.803676
Epoch 52
Validation binary_cross_entropy = 6.519979
Epoch 53
Validation binary_cross_entropy = 7.257154
Epoch 54
Loss = 9.5857e+00, PNorm = 41.8251, GNorm = 327.9226, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 6.894233
Epoch 55
Validation binary_cross_entropy = 4.778026
Epoch 56
Validation binary_cross_entropy = 3.304454
Epoch 57
Validation binary_cross_entropy = 3.985904
Epoch 58
Validation binary_cross_entropy = 7.827331
Epoch 59
Loss = 5.0478e+00, PNorm = 41.8607, GNorm = 108.0909, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 16.987169
Epoch 60
Validation binary_cross_entropy = 4.569719
Epoch 61
Validation binary_cross_entropy = 4.114320
Epoch 62
Validation binary_cross_entropy = 3.513849
Epoch 63
Validation binary_cross_entropy = 3.268040
Epoch 64
Loss = 5.9723e+00, PNorm = 41.8937, GNorm = 212.0240, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 12.844295
Epoch 65
Validation binary_cross_entropy = 9.298738
Epoch 66
Validation binary_cross_entropy = 4.271276
Epoch 67
Validation binary_cross_entropy = 2.527320
Epoch 68
Validation binary_cross_entropy = 2.444254
Epoch 69
Loss = 5.9941e+00, PNorm = 41.9245, GNorm = 115.9373, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 2.338954
Epoch 70
Validation binary_cross_entropy = 3.506448
Epoch 71
Validation binary_cross_entropy = 2.846800
Epoch 72
Validation binary_cross_entropy = 1.568808
Epoch 73
Validation binary_cross_entropy = 1.608875
Epoch 74
Loss = 3.9724e+00, PNorm = 41.9502, GNorm = 175.5924, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 1.501022
Epoch 75
Validation binary_cross_entropy = 2.139781
Epoch 76
Validation binary_cross_entropy = 5.195190
Epoch 77
Validation binary_cross_entropy = 5.194504
Epoch 78
Validation binary_cross_entropy = 3.158289
Epoch 79
Loss = 2.0618e+00, PNorm = 41.9738, GNorm = 117.9137, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 2.565626
Epoch 80
Validation binary_cross_entropy = 2.624199
Epoch 81
Validation binary_cross_entropy = 2.539157
Epoch 82
Validation binary_cross_entropy = 2.398563
Epoch 83
Validation binary_cross_entropy = 2.388915
Epoch 84
Loss = 1.9233e+00, PNorm = 41.9965, GNorm = 93.5790, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 3.007060
Epoch 85
Validation binary_cross_entropy = 2.988307
Epoch 86
Validation binary_cross_entropy = 1.909802
Epoch 87
Validation binary_cross_entropy = 1.897028
Epoch 88
Validation binary_cross_entropy = 1.870511
Epoch 89
Loss = 3.8012e+00, PNorm = 42.0173, GNorm = 123.5462, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 2.381618
Epoch 90
Validation binary_cross_entropy = 2.357812
Epoch 91
Validation binary_cross_entropy = 2.355777
Epoch 92
Validation binary_cross_entropy = 3.520106
Epoch 93
Validation binary_cross_entropy = 3.617842
Epoch 94
Loss = 1.6049e+00, PNorm = 42.0373, GNorm = 131.6076, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 2.984674
Epoch 95
Validation binary_cross_entropy = 2.289223
Epoch 96
Validation binary_cross_entropy = 2.236020
Epoch 97
Validation binary_cross_entropy = 2.220765
Epoch 98
Validation binary_cross_entropy = 1.660604
Epoch 99
Loss = 1.3605e+00, PNorm = 42.0567, GNorm = 117.6720, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 1.667255
Epoch 100
Validation binary_cross_entropy = 0.979094
Epoch 101
Validation binary_cross_entropy = 0.907385
Epoch 102
Validation binary_cross_entropy = 0.869344
Epoch 103
Validation binary_cross_entropy = 0.840248
Epoch 104
Loss = 2.0067e+00, PNorm = 42.0740, GNorm = 71.9996, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.870172
Epoch 105
Validation binary_cross_entropy = 0.928481
Epoch 106
Validation binary_cross_entropy = 0.860658
Epoch 107
Validation binary_cross_entropy = 0.899456
Epoch 108
Validation binary_cross_entropy = 0.934612
Epoch 109
Loss = 2.4479e+00, PNorm = 42.0887, GNorm = 62.0379, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.910465
Epoch 110
Validation binary_cross_entropy = 0.904468
Epoch 111
Validation binary_cross_entropy = 0.902137
Epoch 112
Validation binary_cross_entropy = 0.894002
Epoch 113
Validation binary_cross_entropy = 0.906192
Epoch 114
Loss = 1.2242e+00, PNorm = 42.1042, GNorm = 86.4726, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.874672
Epoch 115
Validation binary_cross_entropy = 0.843156
Epoch 116
Validation binary_cross_entropy = 0.800428
Epoch 117
Validation binary_cross_entropy = 0.751129
Epoch 118
Validation binary_cross_entropy = 0.765062
Epoch 119
Loss = 1.2890e+00, PNorm = 42.1183, GNorm = 109.0180, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.749769
Epoch 120
Validation binary_cross_entropy = 0.722389
Epoch 121
Validation binary_cross_entropy = 0.717180
Epoch 122
Validation binary_cross_entropy = 0.709145
Epoch 123
Validation binary_cross_entropy = 0.760428
Epoch 124
Loss = 1.7368e+00, PNorm = 42.1328, GNorm = 108.1150, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.773704
Epoch 125
Validation binary_cross_entropy = 0.707117
Epoch 126
Validation binary_cross_entropy = 0.989105
Epoch 127
Validation binary_cross_entropy = 1.828676
Epoch 128
Validation binary_cross_entropy = 1.439183
Epoch 129
Loss = 1.4435e+00, PNorm = 42.1483, GNorm = 62.9856, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.710892
Epoch 130
Validation binary_cross_entropy = 0.717075
Epoch 131
Validation binary_cross_entropy = 0.688579
Epoch 132
Validation binary_cross_entropy = 0.669339
Epoch 133
Validation binary_cross_entropy = 0.666688
Epoch 134
Loss = 1.4572e+00, PNorm = 42.1660, GNorm = 90.0200, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.697823
Epoch 135
Validation binary_cross_entropy = 0.648959
Epoch 136
Validation binary_cross_entropy = 0.616612
Epoch 137
Validation binary_cross_entropy = 0.597494
Epoch 138
Validation binary_cross_entropy = 0.597557
Epoch 139
Loss = 8.4033e-01, PNorm = 42.1834, GNorm = 47.3671, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.605105
Epoch 140
Validation binary_cross_entropy = 0.688594
Epoch 141
Validation binary_cross_entropy = 0.780580
Epoch 142
Validation binary_cross_entropy = 0.699302
Epoch 143
Validation binary_cross_entropy = 0.588858
Epoch 144
Loss = 2.7559e+00, PNorm = 42.1974, GNorm = 128.9473, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.529755
Epoch 145
Validation binary_cross_entropy = 0.508042
Epoch 146
Validation binary_cross_entropy = 0.512855
Epoch 147
Validation binary_cross_entropy = 0.533499
Epoch 148
Validation binary_cross_entropy = 0.564342
Epoch 149
Loss = 1.2332e+00, PNorm = 42.2100, GNorm = 68.0585, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.594353
Epoch 150
Validation binary_cross_entropy = 0.596883
Epoch 151
Validation binary_cross_entropy = 0.615775
Epoch 152
Validation binary_cross_entropy = 0.603607
Epoch 153
Validation binary_cross_entropy = 0.567371
Epoch 154
Loss = 1.1915e+00, PNorm = 42.2213, GNorm = 99.8535, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.533767
Epoch 155
Validation binary_cross_entropy = 0.534902
Epoch 156
Validation binary_cross_entropy = 0.567060
Epoch 157
Validation binary_cross_entropy = 0.593284
Epoch 158
Validation binary_cross_entropy = 0.606782
Epoch 159
Loss = 1.1653e+00, PNorm = 42.2314, GNorm = 84.9595, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.624407
Epoch 160
Validation binary_cross_entropy = 0.579452
Epoch 161
Validation binary_cross_entropy = 0.504095
Epoch 162
Validation binary_cross_entropy = 0.454097
Epoch 163
Validation binary_cross_entropy = 0.445561
Epoch 164
Loss = 9.1640e-01, PNorm = 42.2436, GNorm = 34.4472, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.450514
Epoch 165
Validation binary_cross_entropy = 0.488754
Epoch 166
Validation binary_cross_entropy = 0.590991
Epoch 167
Validation binary_cross_entropy = 0.714079
Epoch 168
Validation binary_cross_entropy = 0.698675
Epoch 169
Loss = 1.1986e+00, PNorm = 42.2551, GNorm = 86.3367, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.510858
Epoch 170
Validation binary_cross_entropy = 0.425383
Epoch 171
Validation binary_cross_entropy = 0.397492
Epoch 172
Validation binary_cross_entropy = 0.393547
Epoch 173
Validation binary_cross_entropy = 0.430104
Epoch 174
Loss = 8.3732e-01, PNorm = 42.2662, GNorm = 64.6190, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.476083
Epoch 175
Validation binary_cross_entropy = 0.499593
Epoch 176
Validation binary_cross_entropy = 0.523656
Epoch 177
Validation binary_cross_entropy = 0.494193
Epoch 178
Validation binary_cross_entropy = 0.434301
Epoch 179
Loss = 8.3669e-01, PNorm = 42.2767, GNorm = 59.0674, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.392163
Epoch 180
Validation binary_cross_entropy = 0.382108
Epoch 181
Validation binary_cross_entropy = 0.378162
Epoch 182
Validation binary_cross_entropy = 0.389305
Epoch 183
Validation binary_cross_entropy = 0.428294
Epoch 184
Loss = 6.4847e-01, PNorm = 42.2847, GNorm = 35.8901, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.497383
Epoch 185
Validation binary_cross_entropy = 0.561340
Epoch 186
Validation binary_cross_entropy = 0.544660
Epoch 187
Validation binary_cross_entropy = 0.512359
Epoch 188
Validation binary_cross_entropy = 0.494735
Epoch 189
Loss = 1.2203e+00, PNorm = 42.2916, GNorm = 80.3896, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.460914
Epoch 190
Validation binary_cross_entropy = 0.435501
Epoch 191
Validation binary_cross_entropy = 0.441416
Epoch 192
Validation binary_cross_entropy = 0.479093
Epoch 193
Validation binary_cross_entropy = 0.516270
Epoch 194
Loss = 5.0908e-01, PNorm = 42.2992, GNorm = 29.4324, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.511511
Epoch 195
Validation binary_cross_entropy = 0.516581
Epoch 196
Validation binary_cross_entropy = 0.475215
Epoch 197
Validation binary_cross_entropy = 0.427383
Epoch 198
Validation binary_cross_entropy = 0.398343
Epoch 199
Loss = 9.5611e-01, PNorm = 42.3068, GNorm = 51.9946, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.400037
Epoch 200
Validation binary_cross_entropy = 0.401967
Epoch 201
Validation binary_cross_entropy = 0.429511
Epoch 202
Validation binary_cross_entropy = 0.481943
Epoch 203
Validation binary_cross_entropy = 0.537131
Epoch 204
Loss = 8.4807e-01, PNorm = 42.3152, GNorm = 34.9152, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.532104
Epoch 205
Validation binary_cross_entropy = 0.492335
Epoch 206
Validation binary_cross_entropy = 0.472572
Epoch 207
Validation binary_cross_entropy = 0.461232
Epoch 208
Validation binary_cross_entropy = 0.414098
Epoch 209
Loss = 6.8150e-01, PNorm = 42.3233, GNorm = 56.9353, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.378012
Epoch 210
Validation binary_cross_entropy = 0.348721
Epoch 211
Validation binary_cross_entropy = 0.343984
Epoch 212
Validation binary_cross_entropy = 0.355342
Epoch 213
Validation binary_cross_entropy = 0.402062
Epoch 214
Loss = 5.6341e-01, PNorm = 42.3311, GNorm = 38.6105, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.435970
Epoch 215
Validation binary_cross_entropy = 0.435934
Epoch 216
Validation binary_cross_entropy = 0.432973
Epoch 217
Validation binary_cross_entropy = 0.410295
Epoch 218
Validation binary_cross_entropy = 0.386317
Epoch 219
Loss = 3.2414e-01, PNorm = 42.3385, GNorm = 39.7349, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.375669
Epoch 220
Validation binary_cross_entropy = 0.376989
Epoch 221
Validation binary_cross_entropy = 0.388194
Epoch 222
Validation binary_cross_entropy = 0.397709
Epoch 223
Validation binary_cross_entropy = 0.379526
Epoch 224
Loss = 4.9661e-01, PNorm = 42.3457, GNorm = 12.6441, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.365259
Epoch 225
Validation binary_cross_entropy = 0.370025
Epoch 226
Validation binary_cross_entropy = 0.374008
Epoch 227
Validation binary_cross_entropy = 0.377554
Epoch 228
Validation binary_cross_entropy = 0.368861
Epoch 229
Loss = 6.4873e-01, PNorm = 42.3524, GNorm = 31.1518, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.363180
Epoch 230
Validation binary_cross_entropy = 0.355123
Epoch 231
Validation binary_cross_entropy = 0.340947
Epoch 232
Validation binary_cross_entropy = 0.333460
Epoch 233
Validation binary_cross_entropy = 0.333779
Epoch 234
Loss = 5.7275e-01, PNorm = 42.3592, GNorm = 49.4297, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.340465
Epoch 235
Validation binary_cross_entropy = 0.354076
Epoch 236
Validation binary_cross_entropy = 0.367047
Epoch 237
Validation binary_cross_entropy = 0.392728
Epoch 238
Validation binary_cross_entropy = 0.415870
Epoch 239
Loss = 6.1955e-01, PNorm = 42.3657, GNorm = 57.8690, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.408068
Epoch 240
Validation binary_cross_entropy = 0.388590
Epoch 241
Validation binary_cross_entropy = 0.382928
Epoch 242
Validation binary_cross_entropy = 0.360611
Epoch 243
Validation binary_cross_entropy = 0.350216
Epoch 244
Loss = 5.9011e-01, PNorm = 42.3729, GNorm = 52.5830, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.359528
Epoch 245
Validation binary_cross_entropy = 0.412411
Epoch 246
Validation binary_cross_entropy = 0.455950
Epoch 247
Validation binary_cross_entropy = 0.448295
Epoch 248
Validation binary_cross_entropy = 0.440182
Epoch 249
Loss = 5.4782e-01, PNorm = 42.3799, GNorm = 44.3661, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.448184
Epoch 250
Validation binary_cross_entropy = 0.442346
Epoch 251
Validation binary_cross_entropy = 0.437829
Epoch 252
Validation binary_cross_entropy = 0.418854
Epoch 253
Validation binary_cross_entropy = 0.392072
Epoch 254
Loss = 2.2843e-01, PNorm = 42.3864, GNorm = 25.7387, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.370871
Epoch 255
Validation binary_cross_entropy = 0.360931
Epoch 256
Validation binary_cross_entropy = 0.355084
Epoch 257
Validation binary_cross_entropy = 0.353896
Epoch 258
Validation binary_cross_entropy = 0.356015
Epoch 259
Loss = 5.2230e-01, PNorm = 42.3916, GNorm = 33.8717, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.358981
Epoch 260
Validation binary_cross_entropy = 0.368421
Epoch 261
Validation binary_cross_entropy = 0.375114
Epoch 262
Validation binary_cross_entropy = 0.377224
Epoch 263
Validation binary_cross_entropy = 0.368655
Epoch 264
Loss = 3.6635e-01, PNorm = 42.3962, GNorm = 36.7494, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.350055
Epoch 265
Validation binary_cross_entropy = 0.334181
Epoch 266
Validation binary_cross_entropy = 0.330670
Epoch 267
Validation binary_cross_entropy = 0.336822
Epoch 268
Validation binary_cross_entropy = 0.335276
Epoch 269
Loss = 3.3607e-01, PNorm = 42.4020, GNorm = 20.0600, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.335780
Epoch 270
Validation binary_cross_entropy = 0.333750
Epoch 271
Validation binary_cross_entropy = 0.330064
Epoch 272
Validation binary_cross_entropy = 0.330106
Epoch 273
Validation binary_cross_entropy = 0.334812
Epoch 274
Loss = 3.3547e-01, PNorm = 42.4070, GNorm = 37.4255, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.336862
Epoch 275
Validation binary_cross_entropy = 0.339633
Epoch 276
Validation binary_cross_entropy = 0.344090
Epoch 277
Validation binary_cross_entropy = 0.353318
Epoch 278
Validation binary_cross_entropy = 0.360978
Epoch 279
Loss = 1.7973e-01, PNorm = 42.4115, GNorm = 18.2542, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.372749
Epoch 280
Validation binary_cross_entropy = 0.378521
Epoch 281
Validation binary_cross_entropy = 0.377516
Epoch 282
Validation binary_cross_entropy = 0.380145
Epoch 283
Validation binary_cross_entropy = 0.377410
Epoch 284
Loss = 5.1758e-01, PNorm = 42.4153, GNorm = 36.2816, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.370482
Epoch 285
Validation binary_cross_entropy = 0.371344
Epoch 286
Validation binary_cross_entropy = 0.379195
Epoch 287
Validation binary_cross_entropy = 0.390470
Epoch 288
Validation binary_cross_entropy = 0.406921
Epoch 289
Loss = 4.0734e-01, PNorm = 42.4203, GNorm = 27.8394, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.410290
Epoch 290
Validation binary_cross_entropy = 0.407449
Epoch 291
Validation binary_cross_entropy = 0.408982
Epoch 292
Validation binary_cross_entropy = 0.395242
Epoch 293
Validation binary_cross_entropy = 0.382376
Epoch 294
Loss = 4.6058e-01, PNorm = 42.4266, GNorm = 29.6341, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.376267
Epoch 295
Validation binary_cross_entropy = 0.377917
Epoch 296
Validation binary_cross_entropy = 0.381026
Epoch 297
Validation binary_cross_entropy = 0.388244
Epoch 298
Validation binary_cross_entropy = 0.396936
Epoch 299
Loss = 7.0006e-01, PNorm = 42.4317, GNorm = 52.6224, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.390133
Model 0 best validation binary_cross_entropy = 0.330064 on epoch 271
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.210695
Ensemble test binary_cross_entropy = 0.210695
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 49.246284
Epoch 1
Validation binary_cross_entropy = 27.035477
Epoch 2
Validation binary_cross_entropy = 55.149029
Epoch 3
Validation binary_cross_entropy = 4.896073
Epoch 4
Loss = 3.6911e+01, PNorm = 41.0572, GNorm = 549.0389, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 22.251081
Epoch 5
Validation binary_cross_entropy = 66.292084
Epoch 6
Validation binary_cross_entropy = 7.128664
Epoch 7
Validation binary_cross_entropy = 64.493179
Epoch 8
Validation binary_cross_entropy = 8.615501
Epoch 9
Loss = 3.5541e+01, PNorm = 41.1612, GNorm = 882.3232, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 11.325673
Epoch 10
Validation binary_cross_entropy = 49.483242
Epoch 11
Validation binary_cross_entropy = 8.733047
Epoch 12
Validation binary_cross_entropy = 15.241006
Epoch 13
Validation binary_cross_entropy = 16.000271
Epoch 14
Loss = 1.6202e+01, PNorm = 41.2979, GNorm = 465.9432, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 5.144035
Epoch 15
Validation binary_cross_entropy = 8.346192
Epoch 16
Validation binary_cross_entropy = 33.718452
Epoch 17
Validation binary_cross_entropy = 6.787384
Epoch 18
Validation binary_cross_entropy = 5.925104
Epoch 19
Loss = 2.9401e+01, PNorm = 41.4161, GNorm = 538.6872, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 18.571276
Epoch 20
Validation binary_cross_entropy = 19.322893
Epoch 21
Validation binary_cross_entropy = 7.498534
Epoch 22
Validation binary_cross_entropy = 6.225475
Epoch 23
Validation binary_cross_entropy = 7.658963
Epoch 24
Loss = 1.9171e+01, PNorm = 41.5131, GNorm = 389.4814, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 23.900192
Epoch 25
Validation binary_cross_entropy = 13.202540
Epoch 26
Validation binary_cross_entropy = 8.308595
Epoch 27
Validation binary_cross_entropy = 7.736385
Epoch 28
Validation binary_cross_entropy = 9.231812
Epoch 29
Loss = 1.9177e+01, PNorm = 41.5889, GNorm = 287.2407, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 8.799150
Epoch 30
Validation binary_cross_entropy = 8.493036
Epoch 31
Validation binary_cross_entropy = 6.139706
Epoch 32
Validation binary_cross_entropy = 7.207695
Epoch 33
Validation binary_cross_entropy = 8.662166
Epoch 34
Loss = 1.1125e+01, PNorm = 41.6472, GNorm = 265.6475, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 12.400399
Epoch 35
Validation binary_cross_entropy = 9.160125
Epoch 36
Validation binary_cross_entropy = 10.255800
Epoch 37
Validation binary_cross_entropy = 20.179171
Epoch 38
Validation binary_cross_entropy = 6.722747
Epoch 39
Loss = 1.1046e+01, PNorm = 41.6997, GNorm = 331.2904, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 4.611945
Epoch 40
Validation binary_cross_entropy = 8.357454
Epoch 41
Validation binary_cross_entropy = 14.435455
Epoch 42
Validation binary_cross_entropy = 5.043778
Epoch 43
Validation binary_cross_entropy = 4.260891
Epoch 44
Loss = 1.0704e+01, PNorm = 41.7458, GNorm = 270.4201, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 4.548675
Epoch 45
Validation binary_cross_entropy = 4.611792
Epoch 46
Validation binary_cross_entropy = 5.349979
Epoch 47
Validation binary_cross_entropy = 5.806190
Epoch 48
Validation binary_cross_entropy = 6.317745
Epoch 49
Loss = 7.0257e+00, PNorm = 41.7856, GNorm = 250.6796, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 5.362815
Epoch 50
Validation binary_cross_entropy = 5.138568
Epoch 51
Validation binary_cross_entropy = 11.156585
Epoch 52
Validation binary_cross_entropy = 7.927855
Epoch 53
Validation binary_cross_entropy = 4.409534
Epoch 54
Loss = 9.7290e+00, PNorm = 41.8231, GNorm = 305.0926, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 4.422205
Epoch 55
Validation binary_cross_entropy = 8.802795
Epoch 56
Validation binary_cross_entropy = 30.935888
Epoch 57
Validation binary_cross_entropy = 5.432606
Epoch 58
Validation binary_cross_entropy = 2.843430
Epoch 59
Loss = 6.7071e+00, PNorm = 41.8639, GNorm = 220.2039, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 2.879893
Epoch 60
Validation binary_cross_entropy = 11.093246
Epoch 61
Validation binary_cross_entropy = 8.282511
Epoch 62
Validation binary_cross_entropy = 2.442457
Epoch 63
Validation binary_cross_entropy = 2.685233
Epoch 64
Loss = 5.5447e+00, PNorm = 41.9018, GNorm = 222.7641, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 2.459571
Epoch 65
Validation binary_cross_entropy = 4.022303
Epoch 66
Validation binary_cross_entropy = 3.988734
Epoch 67
Validation binary_cross_entropy = 2.963223
Epoch 68
Validation binary_cross_entropy = 2.993266
Epoch 69
Loss = 7.7167e+00, PNorm = 41.9326, GNorm = 155.7302, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 2.591592
Epoch 70
Validation binary_cross_entropy = 2.273607
Epoch 71
Validation binary_cross_entropy = 2.588682
Epoch 72
Validation binary_cross_entropy = 2.538792
Epoch 73
Validation binary_cross_entropy = 2.582226
Epoch 74
Loss = 2.7526e+00, PNorm = 41.9610, GNorm = 177.5635, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 2.043864
Epoch 75
Validation binary_cross_entropy = 2.469445
Epoch 76
Validation binary_cross_entropy = 1.887163
Epoch 77
Validation binary_cross_entropy = 2.335158
Epoch 78
Validation binary_cross_entropy = 2.213441
Epoch 79
Loss = 1.7594e+00, PNorm = 41.9851, GNorm = 146.4574, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 2.138130
Epoch 80
Validation binary_cross_entropy = 2.107067
Epoch 81
Validation binary_cross_entropy = 1.592574
Epoch 82
Validation binary_cross_entropy = 1.727848
Epoch 83
Validation binary_cross_entropy = 1.674851
Epoch 84
Loss = 4.7998e+00, PNorm = 42.0066, GNorm = 166.2257, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 1.759600
Epoch 85
Validation binary_cross_entropy = 1.605102
Epoch 86
Validation binary_cross_entropy = 0.963558
Epoch 87
Validation binary_cross_entropy = 0.878899
Epoch 88
Validation binary_cross_entropy = 0.881557
Epoch 89
Loss = 2.7302e+00, PNorm = 42.0271, GNorm = 180.1817, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.943030
Epoch 90
Validation binary_cross_entropy = 0.901650
Epoch 91
Validation binary_cross_entropy = 0.800903
Epoch 92
Validation binary_cross_entropy = 0.800215
Epoch 93
Validation binary_cross_entropy = 0.902936
Epoch 94
Loss = 3.1738e+00, PNorm = 42.0468, GNorm = 102.4761, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.746805
Epoch 95
Validation binary_cross_entropy = 0.677613
Epoch 96
Validation binary_cross_entropy = 0.614362
Epoch 97
Validation binary_cross_entropy = 0.651376
Epoch 98
Validation binary_cross_entropy = 0.645626
Epoch 99
Loss = 1.5077e+00, PNorm = 42.0662, GNorm = 61.6495, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.674017
Epoch 100
Validation binary_cross_entropy = 0.731261
Epoch 101
Validation binary_cross_entropy = 0.790382
Epoch 102
Validation binary_cross_entropy = 0.785919
Epoch 103
Validation binary_cross_entropy = 0.718829
Epoch 104
Loss = 1.3019e+00, PNorm = 42.0824, GNorm = 77.9355, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.767010
Epoch 105
Validation binary_cross_entropy = 0.823612
Epoch 106
Validation binary_cross_entropy = 0.752807
Epoch 107
Validation binary_cross_entropy = 0.657295
Epoch 108
Validation binary_cross_entropy = 0.597610
Epoch 109
Loss = 1.5117e+00, PNorm = 42.0985, GNorm = 101.4335, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.564804
Epoch 110
Validation binary_cross_entropy = 0.560975
Epoch 111
Validation binary_cross_entropy = 0.868131
Epoch 112
Validation binary_cross_entropy = 1.166610
Epoch 113
Validation binary_cross_entropy = 1.030571
Epoch 114
Loss = 1.8378e+00, PNorm = 42.1139, GNorm = 48.4362, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.757107
Epoch 115
Validation binary_cross_entropy = 0.656267
Epoch 116
Validation binary_cross_entropy = 0.748330
Epoch 117
Validation binary_cross_entropy = 0.984771
Epoch 118
Validation binary_cross_entropy = 1.570096
Epoch 119
Loss = 1.1996e+00, PNorm = 42.1282, GNorm = 75.6954, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 2.055908
Epoch 120
Validation binary_cross_entropy = 1.768386
Epoch 121
Validation binary_cross_entropy = 0.715548
Epoch 122
Validation binary_cross_entropy = 0.842532
Epoch 123
Validation binary_cross_entropy = 0.953031
Epoch 124
Loss = 1.6215e+00, PNorm = 42.1432, GNorm = 126.5324, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.909323
Epoch 125
Validation binary_cross_entropy = 1.011759
Epoch 126
Validation binary_cross_entropy = 2.089561
Epoch 127
Validation binary_cross_entropy = 0.998921
Epoch 128
Validation binary_cross_entropy = 0.686350
Epoch 129
Loss = 2.4204e+00, PNorm = 42.1603, GNorm = 106.5462, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.896696
Epoch 130
Validation binary_cross_entropy = 0.919741
Epoch 131
Validation binary_cross_entropy = 0.710295
Epoch 132
Validation binary_cross_entropy = 0.538032
Epoch 133
Validation binary_cross_entropy = 0.744979
Epoch 134
Loss = 2.1368e+00, PNorm = 42.1786, GNorm = 68.6977, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.710451
Epoch 135
Validation binary_cross_entropy = 0.562677
Epoch 136
Validation binary_cross_entropy = 0.492215
Epoch 137
Validation binary_cross_entropy = 0.479206
Epoch 138
Validation binary_cross_entropy = 0.487350
Epoch 139
Loss = 2.2405e+00, PNorm = 42.1942, GNorm = 49.5386, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.477138
Epoch 140
Validation binary_cross_entropy = 0.468796
Epoch 141
Validation binary_cross_entropy = 0.473216
Epoch 142
Validation binary_cross_entropy = 0.472975
Epoch 143
Validation binary_cross_entropy = 0.498478
Epoch 144
Loss = 1.4112e+00, PNorm = 42.2065, GNorm = 61.8406, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.502099
Epoch 145
Validation binary_cross_entropy = 0.529065
Epoch 146
Validation binary_cross_entropy = 0.456647
Epoch 147
Validation binary_cross_entropy = 0.457316
Epoch 148
Validation binary_cross_entropy = 0.466003
Epoch 149
Loss = 1.6940e+00, PNorm = 42.2187, GNorm = 63.7928, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.471542
Epoch 150
Validation binary_cross_entropy = 0.514990
Epoch 151
Validation binary_cross_entropy = 0.567629
Epoch 152
Validation binary_cross_entropy = 0.548778
Epoch 153
Validation binary_cross_entropy = 0.496774
Epoch 154
Loss = 1.3929e+00, PNorm = 42.2313, GNorm = 85.5809, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.482071
Epoch 155
Validation binary_cross_entropy = 0.471981
Epoch 156
Validation binary_cross_entropy = 0.458118
Epoch 157
Validation binary_cross_entropy = 0.448207
Epoch 158
Validation binary_cross_entropy = 0.431303
Epoch 159
Loss = 1.1129e+00, PNorm = 42.2416, GNorm = 69.9391, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.416411
Epoch 160
Validation binary_cross_entropy = 0.401619
Epoch 161
Validation binary_cross_entropy = 0.399889
Epoch 162
Validation binary_cross_entropy = 0.417378
Epoch 163
Validation binary_cross_entropy = 0.432324
Epoch 164
Loss = 1.4134e+00, PNorm = 42.2510, GNorm = 61.8194, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.409211
Epoch 165
Validation binary_cross_entropy = 0.407154
Epoch 166
Validation binary_cross_entropy = 0.412426
Epoch 167
Validation binary_cross_entropy = 0.425473
Epoch 168
Validation binary_cross_entropy = 0.414999
Epoch 169
Loss = 1.2727e+00, PNorm = 42.2606, GNorm = 60.8932, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.388337
Epoch 170
Validation binary_cross_entropy = 0.385805
Epoch 171
Validation binary_cross_entropy = 0.374215
Epoch 172
Validation binary_cross_entropy = 0.365046
Epoch 173
Validation binary_cross_entropy = 0.359822
Epoch 174
Loss = 5.1253e-01, PNorm = 42.2713, GNorm = 47.1506, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.371732
Epoch 175
Validation binary_cross_entropy = 0.379406
Epoch 176
Validation binary_cross_entropy = 0.360819
Epoch 177
Validation binary_cross_entropy = 0.352134
Epoch 178
Validation binary_cross_entropy = 0.346238
Epoch 179
Loss = 8.6831e-01, PNorm = 42.2808, GNorm = 61.6706, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.351700
Epoch 180
Validation binary_cross_entropy = 0.381947
Epoch 181
Validation binary_cross_entropy = 0.481464
Epoch 182
Validation binary_cross_entropy = 0.597220
Epoch 183
Validation binary_cross_entropy = 0.547646
Epoch 184
Loss = 7.5362e-01, PNorm = 42.2899, GNorm = 58.1671, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.412165
Epoch 185
Validation binary_cross_entropy = 0.332585
Epoch 186
Validation binary_cross_entropy = 0.333165
Epoch 187
Validation binary_cross_entropy = 0.334986
Epoch 188
Validation binary_cross_entropy = 0.361888
Epoch 189
Loss = 9.0589e-01, PNorm = 42.2999, GNorm = 61.9150, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.356992
Epoch 190
Validation binary_cross_entropy = 0.339151
Epoch 191
Validation binary_cross_entropy = 0.366894
Epoch 192
Validation binary_cross_entropy = 0.389941
Epoch 193
Validation binary_cross_entropy = 0.401975
Epoch 194
Loss = 4.3607e-01, PNorm = 42.3092, GNorm = 58.4726, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.386469
Epoch 195
Validation binary_cross_entropy = 0.358827
Epoch 196
Validation binary_cross_entropy = 0.339239
Epoch 197
Validation binary_cross_entropy = 0.332107
Epoch 198
Validation binary_cross_entropy = 0.331904
Epoch 199
Loss = 8.1819e-01, PNorm = 42.3174, GNorm = 48.2572, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.333553
Epoch 200
Validation binary_cross_entropy = 0.334123
Epoch 201
Validation binary_cross_entropy = 0.335285
Epoch 202
Validation binary_cross_entropy = 0.335166
Epoch 203
Validation binary_cross_entropy = 0.332577
Epoch 204
Loss = 5.7500e-01, PNorm = 42.3257, GNorm = 37.2503, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.329983
Epoch 205
Validation binary_cross_entropy = 0.329812
Epoch 206
Validation binary_cross_entropy = 0.332981
Epoch 207
Validation binary_cross_entropy = 0.335274
Epoch 208
Validation binary_cross_entropy = 0.368919
Epoch 209
Loss = 7.8980e-01, PNorm = 42.3343, GNorm = 44.1957, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.404604
Epoch 210
Validation binary_cross_entropy = 0.402138
Epoch 211
Validation binary_cross_entropy = 0.348915
Epoch 212
Validation binary_cross_entropy = 0.312608
Epoch 213
Validation binary_cross_entropy = 0.303810
Epoch 214
Loss = 6.4808e-01, PNorm = 42.3423, GNorm = 40.2007, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.303263
Epoch 215
Validation binary_cross_entropy = 0.308057
Epoch 216
Validation binary_cross_entropy = 0.343808
Epoch 217
Validation binary_cross_entropy = 0.398546
Epoch 218
Validation binary_cross_entropy = 0.401260
Epoch 219
Loss = 3.4834e-01, PNorm = 42.3498, GNorm = 34.5024, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.421822
Epoch 220
Validation binary_cross_entropy = 0.441430
Epoch 221
Validation binary_cross_entropy = 0.451277
Epoch 222
Validation binary_cross_entropy = 0.404866
Epoch 223
Validation binary_cross_entropy = 0.346638
Epoch 224
Loss = 6.9744e-01, PNorm = 42.3570, GNorm = 40.9772, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.330236
Epoch 225
Validation binary_cross_entropy = 0.325054
Epoch 226
Validation binary_cross_entropy = 0.331759
Epoch 227
Validation binary_cross_entropy = 0.350357
Epoch 228
Validation binary_cross_entropy = 0.382890
Epoch 229
Loss = 6.7993e-01, PNorm = 42.3636, GNorm = 36.2782, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.453207
Epoch 230
Validation binary_cross_entropy = 0.494944
Epoch 231
Validation binary_cross_entropy = 0.485479
Epoch 232
Validation binary_cross_entropy = 0.435559
Epoch 233
Validation binary_cross_entropy = 0.390196
Epoch 234
Loss = 4.6311e-01, PNorm = 42.3702, GNorm = 28.4161, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.366836
Epoch 235
Validation binary_cross_entropy = 0.357887
Epoch 236
Validation binary_cross_entropy = 0.366612
Epoch 237
Validation binary_cross_entropy = 0.371989
Epoch 238
Validation binary_cross_entropy = 0.384289
Epoch 239
Loss = 4.4737e-01, PNorm = 42.3764, GNorm = 30.1350, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.366551
Epoch 240
Validation binary_cross_entropy = 0.355112
Epoch 241
Validation binary_cross_entropy = 0.348138
Epoch 242
Validation binary_cross_entropy = 0.381669
Epoch 243
Validation binary_cross_entropy = 0.466082
Epoch 244
Loss = 5.1276e-01, PNorm = 42.3830, GNorm = 37.0631, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.487309
Epoch 245
Validation binary_cross_entropy = 0.396903
Epoch 246
Validation binary_cross_entropy = 0.347719
Epoch 247
Validation binary_cross_entropy = 0.349928
Epoch 248
Validation binary_cross_entropy = 0.381472
Epoch 249
Loss = 7.7515e-01, PNorm = 42.3896, GNorm = 50.8400, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.412329
Epoch 250
Validation binary_cross_entropy = 0.396507
Epoch 251
Validation binary_cross_entropy = 0.394189
Epoch 252
Validation binary_cross_entropy = 0.365736
Epoch 253
Validation binary_cross_entropy = 0.362684
Epoch 254
Loss = 6.5808e-01, PNorm = 42.3968, GNorm = 25.4497, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.358140
Epoch 255
Validation binary_cross_entropy = 0.365506
Epoch 256
Validation binary_cross_entropy = 0.371966
Epoch 257
Validation binary_cross_entropy = 0.387684
Epoch 258
Validation binary_cross_entropy = 0.411150
Epoch 259
Loss = 7.2627e-01, PNorm = 42.4032, GNorm = 36.2956, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.426824
Epoch 260
Validation binary_cross_entropy = 0.415465
Epoch 261
Validation binary_cross_entropy = 0.395204
Epoch 262
Validation binary_cross_entropy = 0.363164
Epoch 263
Validation binary_cross_entropy = 0.358519
Epoch 264
Loss = 6.6305e-01, PNorm = 42.4094, GNorm = 39.6071, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.377589
Epoch 265
Validation binary_cross_entropy = 0.425679
Epoch 266
Validation binary_cross_entropy = 0.492584
Epoch 267
Validation binary_cross_entropy = 0.536777
Epoch 268
Validation binary_cross_entropy = 0.545823
Epoch 269
Loss = 5.1586e-01, PNorm = 42.4158, GNorm = 37.0027, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.530662
Epoch 270
Validation binary_cross_entropy = 0.430369
Epoch 271
Validation binary_cross_entropy = 0.351918
Epoch 272
Validation binary_cross_entropy = 0.322299
Epoch 273
Validation binary_cross_entropy = 0.317714
Epoch 274
Loss = 6.0442e-01, PNorm = 42.4217, GNorm = 42.5251, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.324291
Epoch 275
Validation binary_cross_entropy = 0.333843
Epoch 276
Validation binary_cross_entropy = 0.351682
Epoch 277
Validation binary_cross_entropy = 0.370937
Epoch 278
Validation binary_cross_entropy = 0.374347
Epoch 279
Loss = 3.5596e-01, PNorm = 42.4272, GNorm = 19.9119, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.368156
Epoch 280
Validation binary_cross_entropy = 0.360614
Epoch 281
Validation binary_cross_entropy = 0.347859
Epoch 282
Validation binary_cross_entropy = 0.338525
Epoch 283
Validation binary_cross_entropy = 0.334702
Epoch 284
Loss = 3.2448e-01, PNorm = 42.4320, GNorm = 27.3421, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.333099
Epoch 285
Validation binary_cross_entropy = 0.331897
Epoch 286
Validation binary_cross_entropy = 0.330967
Epoch 287
Validation binary_cross_entropy = 0.332249
Epoch 288
Validation binary_cross_entropy = 0.334851
Epoch 289
Loss = 8.8489e-01, PNorm = 42.4369, GNorm = 32.6345, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.336431
Epoch 290
Validation binary_cross_entropy = 0.339590
Epoch 291
Validation binary_cross_entropy = 0.344679
Epoch 292
Validation binary_cross_entropy = 0.344121
Epoch 293
Validation binary_cross_entropy = 0.337407
Epoch 294
Loss = 3.8579e-01, PNorm = 42.4425, GNorm = 30.8610, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.341792
Epoch 295
Validation binary_cross_entropy = 0.350626
Epoch 296
Validation binary_cross_entropy = 0.378358
Epoch 297
Validation binary_cross_entropy = 0.421122
Epoch 298
Validation binary_cross_entropy = 0.412899
Epoch 299
Loss = 6.2879e-01, PNorm = 42.4477, GNorm = 42.5908, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.381814
Model 0 best validation binary_cross_entropy = 0.303263 on epoch 214
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.222227
Ensemble test binary_cross_entropy = 0.222227
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 66.089554
Epoch 1
Validation binary_cross_entropy = 7.277543
Epoch 2
Validation binary_cross_entropy = 76.753151
Epoch 3
Validation binary_cross_entropy = 6.080077
Epoch 4
Loss = 4.1764e+01, PNorm = 41.0567, GNorm = 660.1137, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 38.741859
Epoch 5
Validation binary_cross_entropy = 11.827867
Epoch 6
Validation binary_cross_entropy = 10.328231
Epoch 7
Validation binary_cross_entropy = 13.616917
Epoch 8
Validation binary_cross_entropy = 7.618834
Epoch 9
Loss = 3.7437e+01, PNorm = 41.1619, GNorm = 459.5114, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 28.249533
Epoch 10
Validation binary_cross_entropy = 8.892941
Epoch 11
Validation binary_cross_entropy = 13.423046
Epoch 12
Validation binary_cross_entropy = 44.832645
Epoch 13
Validation binary_cross_entropy = 7.989678
Epoch 14
Loss = 3.9248e+01, PNorm = 41.3083, GNorm = 1121.3316, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 8.111380
Epoch 15
Validation binary_cross_entropy = 42.747696
Epoch 16
Validation binary_cross_entropy = 19.216730
Epoch 17
Validation binary_cross_entropy = 7.558170
Epoch 18
Validation binary_cross_entropy = 14.967324
Epoch 19
Loss = 1.7049e+01, PNorm = 41.4293, GNorm = 753.2608, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 31.215979
Epoch 20
Validation binary_cross_entropy = 8.865890
Epoch 21
Validation binary_cross_entropy = 10.024753
Epoch 22
Validation binary_cross_entropy = 25.448105
Epoch 23
Validation binary_cross_entropy = 10.216833
Epoch 24
Loss = 2.1501e+01, PNorm = 41.5241, GNorm = 362.9593, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 7.854618
Epoch 25
Validation binary_cross_entropy = 14.995509
Epoch 26
Validation binary_cross_entropy = 21.566053
Epoch 27
Validation binary_cross_entropy = 8.857960
Epoch 28
Validation binary_cross_entropy = 5.490973
Epoch 29
Loss = 1.9978e+01, PNorm = 41.6003, GNorm = 471.6476, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 11.000331
Epoch 30
Validation binary_cross_entropy = 9.199318
Epoch 31
Validation binary_cross_entropy = 7.563897
Epoch 32
Validation binary_cross_entropy = 6.556430
Epoch 33
Validation binary_cross_entropy = 6.928015
Epoch 34
Loss = 1.5145e+01, PNorm = 41.6649, GNorm = 395.7004, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 5.994528
Epoch 35
Validation binary_cross_entropy = 9.625609
Epoch 36
Validation binary_cross_entropy = 9.271036
Epoch 37
Validation binary_cross_entropy = 5.813562
Epoch 38
Validation binary_cross_entropy = 7.871297
Epoch 39
Loss = 1.1498e+01, PNorm = 41.7202, GNorm = 258.6500, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 17.474634
Epoch 40
Validation binary_cross_entropy = 7.762286
Epoch 41
Validation binary_cross_entropy = 6.034400
Epoch 42
Validation binary_cross_entropy = 7.804568
Epoch 43
Validation binary_cross_entropy = 8.689666
Epoch 44
Loss = 8.7281e+00, PNorm = 41.7677, GNorm = 256.6239, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 8.657001
Epoch 45
Validation binary_cross_entropy = 5.957302
Epoch 46
Validation binary_cross_entropy = 5.603359
Epoch 47
Validation binary_cross_entropy = 6.715754
Epoch 48
Validation binary_cross_entropy = 7.972122
Epoch 49
Loss = 8.8518e+00, PNorm = 41.8093, GNorm = 176.5640, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 7.959067
Epoch 50
Validation binary_cross_entropy = 7.243022
Epoch 51
Validation binary_cross_entropy = 6.703686
Epoch 52
Validation binary_cross_entropy = 6.792260
Epoch 53
Validation binary_cross_entropy = 6.972219
Epoch 54
Loss = 5.7082e+00, PNorm = 41.8456, GNorm = 212.4480, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 7.488575
Epoch 55
Validation binary_cross_entropy = 6.961342
Epoch 56
Validation binary_cross_entropy = 6.953978
Epoch 57
Validation binary_cross_entropy = 7.425563
Epoch 58
Validation binary_cross_entropy = 8.797724
Epoch 59
Loss = 5.8336e+00, PNorm = 41.8771, GNorm = 162.6178, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 8.762314
Epoch 60
Validation binary_cross_entropy = 4.800489
Epoch 61
Validation binary_cross_entropy = 4.633834
Epoch 62
Validation binary_cross_entropy = 4.576716
Epoch 63
Validation binary_cross_entropy = 5.251474
Epoch 64
Loss = 2.7173e+00, PNorm = 41.9056, GNorm = 143.4855, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 5.265206
Epoch 65
Validation binary_cross_entropy = 3.925193
Epoch 66
Validation binary_cross_entropy = 3.674685
Epoch 67
Validation binary_cross_entropy = 3.954939
Epoch 68
Validation binary_cross_entropy = 3.781958
Epoch 69
Loss = 4.5742e+00, PNorm = 41.9343, GNorm = 199.8626, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 3.817263
Epoch 70
Validation binary_cross_entropy = 3.851196
Epoch 71
Validation binary_cross_entropy = 3.857184
Epoch 72
Validation binary_cross_entropy = 4.205882
Epoch 73
Validation binary_cross_entropy = 3.873621
Epoch 74
Loss = 2.5951e+00, PNorm = 41.9642, GNorm = 105.8946, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 7.704899
Epoch 75
Validation binary_cross_entropy = 14.089651
Epoch 76
Validation binary_cross_entropy = 8.040748
Epoch 77
Validation binary_cross_entropy = 3.592561
Epoch 78
Validation binary_cross_entropy = 3.786296
Epoch 79
Loss = 4.6523e+00, PNorm = 41.9935, GNorm = 150.9217, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 3.559623
Epoch 80
Validation binary_cross_entropy = 3.352117
Epoch 81
Validation binary_cross_entropy = 3.475937
Epoch 82
Validation binary_cross_entropy = 2.700402
Epoch 83
Validation binary_cross_entropy = 2.621544
Epoch 84
Loss = 2.3016e+00, PNorm = 42.0220, GNorm = 166.2197, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 2.991740
Epoch 85
Validation binary_cross_entropy = 2.930477
Epoch 86
Validation binary_cross_entropy = 2.949532
Epoch 87
Validation binary_cross_entropy = 2.959328
Epoch 88
Validation binary_cross_entropy = 2.969807
Epoch 89
Loss = 3.4073e+00, PNorm = 42.0472, GNorm = 162.2348, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 3.023841
Epoch 90
Validation binary_cross_entropy = 3.019557
Epoch 91
Validation binary_cross_entropy = 2.444682
Epoch 92
Validation binary_cross_entropy = 1.883893
Epoch 93
Validation binary_cross_entropy = 1.831201
Epoch 94
Loss = 2.6852e+00, PNorm = 42.0710, GNorm = 175.8447, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 1.812474
Epoch 95
Validation binary_cross_entropy = 2.436108
Epoch 96
Validation binary_cross_entropy = 3.555029
Epoch 97
Validation binary_cross_entropy = 2.404333
Epoch 98
Validation binary_cross_entropy = 1.150941
Epoch 99
Loss = 2.6194e+00, PNorm = 42.0936, GNorm = 159.6549, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 1.195260
Epoch 100
Validation binary_cross_entropy = 1.144608
Epoch 101
Validation binary_cross_entropy = 1.061449
Epoch 102
Validation binary_cross_entropy = 1.743365
Epoch 103
Validation binary_cross_entropy = 1.950616
Epoch 104
Loss = 2.0360e+00, PNorm = 42.1142, GNorm = 125.1754, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 2.569797
Epoch 105
Validation binary_cross_entropy = 1.224961
Epoch 106
Validation binary_cross_entropy = 1.037274
Epoch 107
Validation binary_cross_entropy = 1.033373
Epoch 108
Validation binary_cross_entropy = 1.654822
Epoch 109
Loss = 2.3641e+00, PNorm = 42.1348, GNorm = 94.8199, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 3.042494
Epoch 110
Validation binary_cross_entropy = 2.448173
Epoch 111
Validation binary_cross_entropy = 1.617974
Epoch 112
Validation binary_cross_entropy = 0.914704
Epoch 113
Validation binary_cross_entropy = 0.918882
Epoch 114
Loss = 1.5558e+00, PNorm = 42.1530, GNorm = 69.3833, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.913082
Epoch 115
Validation binary_cross_entropy = 1.620807
Epoch 116
Validation binary_cross_entropy = 1.679066
Epoch 117
Validation binary_cross_entropy = 1.604302
Epoch 118
Validation binary_cross_entropy = 0.933480
Epoch 119
Loss = 2.5934e+00, PNorm = 42.1688, GNorm = 90.5394, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 1.510107
Epoch 120
Validation binary_cross_entropy = 1.967238
Epoch 121
Validation binary_cross_entropy = 3.512373
Epoch 122
Validation binary_cross_entropy = 2.826679
Epoch 123
Validation binary_cross_entropy = 1.508862
Epoch 124
Loss = 1.7243e+00, PNorm = 42.1852, GNorm = 95.5694, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.823881
Epoch 125
Validation binary_cross_entropy = 0.784950
Epoch 126
Validation binary_cross_entropy = 1.346010
Epoch 127
Validation binary_cross_entropy = 1.476419
Epoch 128
Validation binary_cross_entropy = 1.392611
Epoch 129
Loss = 1.3634e+00, PNorm = 42.2024, GNorm = 85.0140, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 1.390980
Epoch 130
Validation binary_cross_entropy = 1.364104
Epoch 131
Validation binary_cross_entropy = 0.716886
Epoch 132
Validation binary_cross_entropy = 0.670878
Epoch 133
Validation binary_cross_entropy = 0.670004
Epoch 134
Loss = 1.7237e+00, PNorm = 42.2195, GNorm = 141.4701, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 1.316228
Epoch 135
Validation binary_cross_entropy = 1.774917
Epoch 136
Validation binary_cross_entropy = 2.142464
Epoch 137
Validation binary_cross_entropy = 2.166017
Epoch 138
Validation binary_cross_entropy = 1.680504
Epoch 139
Loss = 8.0334e-01, PNorm = 42.2357, GNorm = 67.1652, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 1.413460
Epoch 140
Validation binary_cross_entropy = 1.319039
Epoch 141
Validation binary_cross_entropy = 1.257015
Epoch 142
Validation binary_cross_entropy = 0.705546
Epoch 143
Validation binary_cross_entropy = 0.683731
Epoch 144
Loss = 5.4062e-01, PNorm = 42.2499, GNorm = 53.1744, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.678727
Epoch 145
Validation binary_cross_entropy = 0.679604
Epoch 146
Validation binary_cross_entropy = 0.684031
Epoch 147
Validation binary_cross_entropy = 0.665633
Epoch 148
Validation binary_cross_entropy = 0.663384
Epoch 149
Loss = 8.1637e-01, PNorm = 42.2628, GNorm = 84.1546, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.671935
Epoch 150
Validation binary_cross_entropy = 0.700388
Epoch 151
Validation binary_cross_entropy = 0.727780
Epoch 152
Validation binary_cross_entropy = 0.795472
Epoch 153
Validation binary_cross_entropy = 0.745817
Epoch 154
Loss = 1.1821e+00, PNorm = 42.2741, GNorm = 78.9256, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.740543
Epoch 155
Validation binary_cross_entropy = 0.691994
Epoch 156
Validation binary_cross_entropy = 0.708202
Epoch 157
Validation binary_cross_entropy = 0.731485
Epoch 158
Validation binary_cross_entropy = 0.755566
Epoch 159
Loss = 1.1010e+00, PNorm = 42.2846, GNorm = 67.4300, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 1.394549
Epoch 160
Validation binary_cross_entropy = 1.551446
Epoch 161
Validation binary_cross_entropy = 1.437811
Epoch 162
Validation binary_cross_entropy = 0.821869
Epoch 163
Validation binary_cross_entropy = 0.697700
Epoch 164
Loss = 1.1732e+00, PNorm = 42.2959, GNorm = 59.8079, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.654333
Epoch 165
Validation binary_cross_entropy = 0.695901
Epoch 166
Validation binary_cross_entropy = 0.730304
Epoch 167
Validation binary_cross_entropy = 0.690475
Epoch 168
Validation binary_cross_entropy = 0.645630
Epoch 169
Loss = 7.9758e-01, PNorm = 42.3082, GNorm = 40.6844, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.588519
Epoch 170
Validation binary_cross_entropy = 0.557848
Epoch 171
Validation binary_cross_entropy = 0.572065
Epoch 172
Validation binary_cross_entropy = 0.656139
Epoch 173
Validation binary_cross_entropy = 0.633024
Epoch 174
Loss = 1.1920e+00, PNorm = 42.3193, GNorm = 63.0531, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.595895
Epoch 175
Validation binary_cross_entropy = 0.589145
Epoch 176
Validation binary_cross_entropy = 0.587723
Epoch 177
Validation binary_cross_entropy = 0.638525
Epoch 178
Validation binary_cross_entropy = 0.734971
Epoch 179
Loss = 1.1048e+00, PNorm = 42.3299, GNorm = 48.2540, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.704705
Epoch 180
Validation binary_cross_entropy = 0.579089
Epoch 181
Validation binary_cross_entropy = 0.483391
Epoch 182
Validation binary_cross_entropy = 0.470693
Epoch 183
Validation binary_cross_entropy = 0.461051
Epoch 184
Loss = 9.8671e-01, PNorm = 42.3406, GNorm = 58.8544, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.442311
Epoch 185
Validation binary_cross_entropy = 0.459997
Epoch 186
Validation binary_cross_entropy = 0.503785
Epoch 187
Validation binary_cross_entropy = 0.584859
Epoch 188
Validation binary_cross_entropy = 0.623651
Epoch 189
Loss = 1.2727e+00, PNorm = 42.3503, GNorm = 114.8996, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.534221
Epoch 190
Validation binary_cross_entropy = 0.429882
Epoch 191
Validation binary_cross_entropy = 0.383557
Epoch 192
Validation binary_cross_entropy = 0.388297
Epoch 193
Validation binary_cross_entropy = 0.414276
Epoch 194
Loss = 1.0776e+00, PNorm = 42.3599, GNorm = 74.1287, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.465858
Epoch 195
Validation binary_cross_entropy = 0.517173
Epoch 196
Validation binary_cross_entropy = 0.526470
Epoch 197
Validation binary_cross_entropy = 0.490413
Epoch 198
Validation binary_cross_entropy = 0.455110
Epoch 199
Loss = 8.7842e-01, PNorm = 42.3696, GNorm = 53.8206, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.407791
Epoch 200
Validation binary_cross_entropy = 0.365738
Epoch 201
Validation binary_cross_entropy = 0.356772
Epoch 202
Validation binary_cross_entropy = 0.361294
Epoch 203
Validation binary_cross_entropy = 0.375451
Epoch 204
Loss = 6.2119e-01, PNorm = 42.3781, GNorm = 27.0606, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.396254
Epoch 205
Validation binary_cross_entropy = 0.426112
Epoch 206
Validation binary_cross_entropy = 0.463038
Epoch 207
Validation binary_cross_entropy = 0.498341
Epoch 208
Validation binary_cross_entropy = 0.516621
Epoch 209
Loss = 5.7230e-01, PNorm = 42.3855, GNorm = 46.5411, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.479817
Epoch 210
Validation binary_cross_entropy = 0.456327
Epoch 211
Validation binary_cross_entropy = 0.410116
Epoch 212
Validation binary_cross_entropy = 0.410085
Epoch 213
Validation binary_cross_entropy = 0.438676
Epoch 214
Loss = 7.0632e-01, PNorm = 42.3928, GNorm = 44.3001, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.437137
Epoch 215
Validation binary_cross_entropy = 0.430505
Epoch 216
Validation binary_cross_entropy = 0.417113
Epoch 217
Validation binary_cross_entropy = 0.417314
Epoch 218
Validation binary_cross_entropy = 0.400461
Epoch 219
Loss = 4.7019e-01, PNorm = 42.3996, GNorm = 31.7886, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.386265
Epoch 220
Validation binary_cross_entropy = 0.390665
Epoch 221
Validation binary_cross_entropy = 0.408383
Epoch 222
Validation binary_cross_entropy = 0.438688
Epoch 223
Validation binary_cross_entropy = 0.459600
Epoch 224
Loss = 8.4612e-01, PNorm = 42.4058, GNorm = 60.6145, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.450430
Epoch 225
Validation binary_cross_entropy = 0.413574
Epoch 226
Validation binary_cross_entropy = 0.396814
Epoch 227
Validation binary_cross_entropy = 0.380534
Epoch 228
Validation binary_cross_entropy = 0.365737
Epoch 229
Loss = 6.3773e-01, PNorm = 42.4114, GNorm = 70.2105, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.384207
Epoch 230
Validation binary_cross_entropy = 0.434545
Epoch 231
Validation binary_cross_entropy = 0.558223
Epoch 232
Validation binary_cross_entropy = 0.729766
Epoch 233
Validation binary_cross_entropy = 0.871702
Epoch 234
Loss = 4.2662e-01, PNorm = 42.4169, GNorm = 44.5059, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.865028
Epoch 235
Validation binary_cross_entropy = 0.704067
Epoch 236
Validation binary_cross_entropy = 0.542940
Epoch 237
Validation binary_cross_entropy = 0.487707
Epoch 238
Validation binary_cross_entropy = 0.445596
Epoch 239
Loss = 5.0796e-01, PNorm = 42.4222, GNorm = 54.1351, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.415168
Epoch 240
Validation binary_cross_entropy = 0.376321
Epoch 241
Validation binary_cross_entropy = 0.366345
Epoch 242
Validation binary_cross_entropy = 0.376235
Epoch 243
Validation binary_cross_entropy = 0.404165
Epoch 244
Loss = 1.9049e-01, PNorm = 42.4275, GNorm = 13.0548, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.417177
Epoch 245
Validation binary_cross_entropy = 0.426912
Epoch 246
Validation binary_cross_entropy = 0.423713
Epoch 247
Validation binary_cross_entropy = 0.410275
Epoch 248
Validation binary_cross_entropy = 0.403520
Epoch 249
Loss = 6.7730e-01, PNorm = 42.4326, GNorm = 53.3486, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.382646
Epoch 250
Validation binary_cross_entropy = 0.379643
Epoch 251
Validation binary_cross_entropy = 0.358343
Epoch 252
Validation binary_cross_entropy = 0.342706
Epoch 253
Validation binary_cross_entropy = 0.332859
Epoch 254
Loss = 3.4636e-01, PNorm = 42.4382, GNorm = 23.8539, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.328797
Epoch 255
Validation binary_cross_entropy = 0.334969
Epoch 256
Validation binary_cross_entropy = 0.354408
Epoch 257
Validation binary_cross_entropy = 0.406083
Epoch 258
Validation binary_cross_entropy = 0.485214
Epoch 259
Loss = 5.2629e-01, PNorm = 42.4435, GNorm = 58.7008, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.543694
Epoch 260
Validation binary_cross_entropy = 0.570848
Epoch 261
Validation binary_cross_entropy = 0.553931
Epoch 262
Validation binary_cross_entropy = 0.458777
Epoch 263
Validation binary_cross_entropy = 0.383135
Epoch 264
Loss = 6.2212e-01, PNorm = 42.4491, GNorm = 46.9929, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.345014
Epoch 265
Validation binary_cross_entropy = 0.336935
Epoch 266
Validation binary_cross_entropy = 0.336675
Epoch 267
Validation binary_cross_entropy = 0.338121
Epoch 268
Validation binary_cross_entropy = 0.345230
Epoch 269
Loss = 6.5532e-01, PNorm = 42.4547, GNorm = 31.0202, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.363066
Epoch 270
Validation binary_cross_entropy = 0.395288
Epoch 271
Validation binary_cross_entropy = 0.441995
Epoch 272
Validation binary_cross_entropy = 0.470616
Epoch 273
Validation binary_cross_entropy = 0.486074
Epoch 274
Loss = 5.1197e-01, PNorm = 42.4594, GNorm = 31.1214, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.499165
Epoch 275
Validation binary_cross_entropy = 0.485878
Epoch 276
Validation binary_cross_entropy = 0.444019
Epoch 277
Validation binary_cross_entropy = 0.394076
Epoch 278
Validation binary_cross_entropy = 0.355834
Epoch 279
Loss = 5.0214e-01, PNorm = 42.4643, GNorm = 37.3297, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.341167
Epoch 280
Validation binary_cross_entropy = 0.339557
Epoch 281
Validation binary_cross_entropy = 0.343693
Epoch 282
Validation binary_cross_entropy = 0.352196
Epoch 283
Validation binary_cross_entropy = 0.364649
Epoch 284
Loss = 4.0004e-01, PNorm = 42.4688, GNorm = 21.3245, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.376558
Epoch 285
Validation binary_cross_entropy = 0.380392
Epoch 286
Validation binary_cross_entropy = 0.380280
Epoch 287
Validation binary_cross_entropy = 0.368119
Epoch 288
Validation binary_cross_entropy = 0.360831
Epoch 289
Loss = 6.7034e-01, PNorm = 42.4736, GNorm = 34.1644, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.358097
Epoch 290
Validation binary_cross_entropy = 0.355501
Epoch 291
Validation binary_cross_entropy = 0.360724
Epoch 292
Validation binary_cross_entropy = 0.360721
Epoch 293
Validation binary_cross_entropy = 0.362581
Epoch 294
Loss = 3.3385e-01, PNorm = 42.4785, GNorm = 29.1893, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.372569
Epoch 295
Validation binary_cross_entropy = 0.377847
Epoch 296
Validation binary_cross_entropy = 0.384178
Epoch 297
Validation binary_cross_entropy = 0.391609
Epoch 298
Validation binary_cross_entropy = 0.397237
Epoch 299
Loss = 2.3157e-01, PNorm = 42.4835, GNorm = 22.5084, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.407004
Model 0 best validation binary_cross_entropy = 0.328797 on epoch 254
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.204024
Ensemble test binary_cross_entropy = 0.204024
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.30000000000000004, inplace=False)
    (1): Linear(in_features=300, out_features=1200, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.30000000000000004, inplace=False)
    (4): Linear(in_features=1200, out_features=1200, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.30000000000000004, inplace=False)
    (7): Linear(in_features=1200, out_features=1, bias=True)
  )
)
Number of parameters = 1,803,601
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 78.519844
Epoch 1
Validation binary_cross_entropy = 9.439783
Epoch 2
Validation binary_cross_entropy = 48.243183
Epoch 3
Validation binary_cross_entropy = 13.350468
Epoch 4
Loss = 3.1605e+01, PNorm = 41.0600, GNorm = 591.5594, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 37.722549
Epoch 5
Validation binary_cross_entropy = 6.515630
Epoch 6
Validation binary_cross_entropy = 21.362103
Epoch 7
Validation binary_cross_entropy = 11.177296
Epoch 8
Validation binary_cross_entropy = 6.449187
Epoch 9
Loss = 4.8776e+01, PNorm = 41.1705, GNorm = 1341.8609, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 39.490761
Epoch 10
Validation binary_cross_entropy = 6.752754
Epoch 11
Validation binary_cross_entropy = 7.258599
Epoch 12
Validation binary_cross_entropy = 20.684702
Epoch 13
Validation binary_cross_entropy = 7.080020
Epoch 14
Loss = 3.8787e+01, PNorm = 41.3150, GNorm = 979.5019, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 11.894230
Epoch 15
Validation binary_cross_entropy = 39.557198
Epoch 16
Validation binary_cross_entropy = 7.399561
Epoch 17
Validation binary_cross_entropy = 6.687613
Epoch 18
Validation binary_cross_entropy = 15.694969
Epoch 19
Loss = 1.6524e+01, PNorm = 41.4357, GNorm = 334.5244, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 25.814590
Epoch 20
Validation binary_cross_entropy = 6.417515
Epoch 21
Validation binary_cross_entropy = 6.536972
Epoch 22
Validation binary_cross_entropy = 12.264943
Epoch 23
Validation binary_cross_entropy = 18.430273
Epoch 24
Loss = 1.5436e+01, PNorm = 41.5266, GNorm = 340.1336, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 13.162545
Epoch 25
Validation binary_cross_entropy = 9.977450
Epoch 26
Validation binary_cross_entropy = 7.386777
Epoch 27
Validation binary_cross_entropy = 8.751981
Epoch 28
Validation binary_cross_entropy = 23.207397
Epoch 29
Loss = 1.8988e+01, PNorm = 41.5968, GNorm = 796.1969, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 25.038261
Epoch 30
Validation binary_cross_entropy = 7.621309
Epoch 31
Validation binary_cross_entropy = 7.036786
Epoch 32
Validation binary_cross_entropy = 10.377105
Epoch 33
Validation binary_cross_entropy = 16.892584
Epoch 34
Loss = 9.4793e+00, PNorm = 41.6601, GNorm = 357.8128, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 12.736141
Epoch 35
Validation binary_cross_entropy = 6.752588
Epoch 36
Validation binary_cross_entropy = 6.661139
Epoch 37
Validation binary_cross_entropy = 6.049061
Epoch 38
Validation binary_cross_entropy = 17.135500
Epoch 39
Loss = 1.5802e+01, PNorm = 41.7147, GNorm = 329.7144, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 8.146400
Epoch 40
Validation binary_cross_entropy = 6.335346
Epoch 41
Validation binary_cross_entropy = 5.776529
Epoch 42
Validation binary_cross_entropy = 11.257089
Epoch 43
Validation binary_cross_entropy = 10.026658
Epoch 44
Loss = 1.0811e+01, PNorm = 41.7648, GNorm = 208.0098, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 5.362810
Epoch 45
Validation binary_cross_entropy = 4.896288
Epoch 46
Validation binary_cross_entropy = 5.572356
Epoch 47
Validation binary_cross_entropy = 10.744244
Epoch 48
Validation binary_cross_entropy = 18.172548
Epoch 49
Loss = 1.4180e+01, PNorm = 41.8086, GNorm = 462.2330, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 7.443852
Epoch 50
Validation binary_cross_entropy = 4.280762
Epoch 51
Validation binary_cross_entropy = 6.106843
Epoch 52
Validation binary_cross_entropy = 10.981325
Epoch 53
Validation binary_cross_entropy = 11.553331
Epoch 54
Loss = 7.1646e+00, PNorm = 41.8478, GNorm = 189.2372, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 5.951327
Epoch 55
Validation binary_cross_entropy = 3.562590
Epoch 56
Validation binary_cross_entropy = 3.115447
Epoch 57
Validation binary_cross_entropy = 5.076470
Epoch 58
Validation binary_cross_entropy = 14.662621
Epoch 59
Loss = 7.0587e+00, PNorm = 41.8813, GNorm = 174.4537, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 15.518071
Epoch 60
Validation binary_cross_entropy = 6.426987
Epoch 61
Validation binary_cross_entropy = 3.608996
Epoch 62
Validation binary_cross_entropy = 3.831615
Epoch 63
Validation binary_cross_entropy = 4.585402
Epoch 64
Loss = 4.8314e+00, PNorm = 41.9115, GNorm = 145.7624, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 5.208996
Epoch 65
Validation binary_cross_entropy = 5.227801
Epoch 66
Validation binary_cross_entropy = 3.935517
Epoch 67
Validation binary_cross_entropy = 2.995579
Epoch 68
Validation binary_cross_entropy = 3.079120
Epoch 69
Loss = 4.2635e+00, PNorm = 41.9380, GNorm = 136.0571, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 2.853757
Epoch 70
Validation binary_cross_entropy = 3.171803
Epoch 71
Validation binary_cross_entropy = 6.126621
Epoch 72
Validation binary_cross_entropy = 6.782901
Epoch 73
Validation binary_cross_entropy = 4.355658
Epoch 74
Loss = 2.0462e+00, PNorm = 41.9615, GNorm = 50.0955, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 3.180139
Epoch 75
Validation binary_cross_entropy = 3.157424
Epoch 76
Validation binary_cross_entropy = 3.225594
Epoch 77
Validation binary_cross_entropy = 3.074693
Epoch 78
Validation binary_cross_entropy = 3.647944
Epoch 79
Loss = 5.6437e+00, PNorm = 41.9831, GNorm = 215.7797, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 4.236408
Epoch 80
Validation binary_cross_entropy = 3.620590
Epoch 81
Validation binary_cross_entropy = 3.465909
Epoch 82
Validation binary_cross_entropy = 3.230936
Epoch 83
Validation binary_cross_entropy = 2.265018
Epoch 84
Loss = 3.2906e+00, PNorm = 42.0050, GNorm = 186.4919, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 1.763953
Epoch 85
Validation binary_cross_entropy = 1.597841
Epoch 86
Validation binary_cross_entropy = 2.500719
Epoch 87
Validation binary_cross_entropy = 2.423038
Epoch 88
Validation binary_cross_entropy = 2.374079
Epoch 89
Loss = 2.1869e+00, PNorm = 42.0277, GNorm = 95.6875, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 1.828829
Epoch 90
Validation binary_cross_entropy = 1.871613
Epoch 91
Validation binary_cross_entropy = 1.313500
Epoch 92
Validation binary_cross_entropy = 2.276059
Epoch 93
Validation binary_cross_entropy = 2.206144
Epoch 94
Loss = 2.3526e+00, PNorm = 42.0479, GNorm = 83.9470, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 2.187152
Epoch 95
Validation binary_cross_entropy = 1.621488
Epoch 96
Validation binary_cross_entropy = 1.112652
Epoch 97
Validation binary_cross_entropy = 1.084836
Epoch 98
Validation binary_cross_entropy = 1.027559
Epoch 99
Loss = 4.4224e+00, PNorm = 42.0668, GNorm = 121.8615, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.981261
Epoch 100
Validation binary_cross_entropy = 2.051314
Epoch 101
Validation binary_cross_entropy = 2.044443
Epoch 102
Validation binary_cross_entropy = 0.868542
Epoch 103
Validation binary_cross_entropy = 0.864099
Epoch 104
Loss = 2.1058e+00, PNorm = 42.0865, GNorm = 72.5356, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.816940
Epoch 105
Validation binary_cross_entropy = 0.727662
Epoch 106
Validation binary_cross_entropy = 0.750260
Epoch 107
Validation binary_cross_entropy = 1.849100
Epoch 108
Validation binary_cross_entropy = 1.800201
Epoch 109
Loss = 1.2594e+00, PNorm = 42.1048, GNorm = 129.8327, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 1.229155
Epoch 110
Validation binary_cross_entropy = 0.664649
Epoch 111
Validation binary_cross_entropy = 0.652187
Epoch 112
Validation binary_cross_entropy = 0.643102
Epoch 113
Validation binary_cross_entropy = 1.194814
Epoch 114
Loss = 2.8121e+00, PNorm = 42.1212, GNorm = 114.0227, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 1.228168
Epoch 115
Validation binary_cross_entropy = 1.239676
Epoch 116
Validation binary_cross_entropy = 1.238726
Epoch 117
Validation binary_cross_entropy = 1.217001
Epoch 118
Validation binary_cross_entropy = 1.226534
Epoch 119
Loss = 2.1691e+00, PNorm = 42.1354, GNorm = 76.7553, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 1.921848
Epoch 120
Validation binary_cross_entropy = 2.016374
Epoch 121
Validation binary_cross_entropy = 1.303094
Epoch 122
Validation binary_cross_entropy = 0.715401
Epoch 123
Validation binary_cross_entropy = 0.761274
Epoch 124
Loss = 2.0991e+00, PNorm = 42.1495, GNorm = 94.7185, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.759920
Epoch 125
Validation binary_cross_entropy = 0.721668
Epoch 126
Validation binary_cross_entropy = 0.715268
Epoch 127
Validation binary_cross_entropy = 1.310506
Epoch 128
Validation binary_cross_entropy = 0.729148
Epoch 129
Loss = 1.1101e+00, PNorm = 42.1627, GNorm = 19.0467, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.647202
Epoch 130
Validation binary_cross_entropy = 0.619334
Epoch 131
Validation binary_cross_entropy = 0.612564
Epoch 132
Validation binary_cross_entropy = 0.583293
Epoch 133
Validation binary_cross_entropy = 0.562637
Epoch 134
Loss = 1.2587e+00, PNorm = 42.1749, GNorm = 44.8696, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.580180
Epoch 135
Validation binary_cross_entropy = 0.659480
Epoch 136
Validation binary_cross_entropy = 0.709180
Epoch 137
Validation binary_cross_entropy = 0.685686
Epoch 138
Validation binary_cross_entropy = 0.503782
Epoch 139
Loss = 1.1746e+00, PNorm = 42.1864, GNorm = 96.6599, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.516696
Epoch 140
Validation binary_cross_entropy = 0.537503
Epoch 141
Validation binary_cross_entropy = 0.532730
Epoch 142
Validation binary_cross_entropy = 0.534224
Epoch 143
Validation binary_cross_entropy = 0.548985
Epoch 144
Loss = 1.1336e+00, PNorm = 42.1986, GNorm = 73.3357, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.550697
Epoch 145
Validation binary_cross_entropy = 0.570036
Epoch 146
Validation binary_cross_entropy = 0.570514
Epoch 147
Validation binary_cross_entropy = 0.542353
Epoch 148
Validation binary_cross_entropy = 0.567904
Epoch 149
Loss = 1.3380e+00, PNorm = 42.2103, GNorm = 77.9771, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.637318
Epoch 150
Validation binary_cross_entropy = 0.609210
Epoch 151
Validation binary_cross_entropy = 0.517558
Epoch 152
Validation binary_cross_entropy = 0.466943
Epoch 153
Validation binary_cross_entropy = 0.458033
Epoch 154
Loss = 9.7561e-01, PNorm = 42.2218, GNorm = 59.1978, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.459677
Epoch 155
Validation binary_cross_entropy = 0.444354
Epoch 156
Validation binary_cross_entropy = 0.421997
Epoch 157
Validation binary_cross_entropy = 0.464213
Epoch 158
Validation binary_cross_entropy = 0.566781
Epoch 159
Loss = 1.2303e+00, PNorm = 42.2333, GNorm = 77.4661, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.606085
Epoch 160
Validation binary_cross_entropy = 0.549107
Epoch 161
Validation binary_cross_entropy = 0.501574
Epoch 162
Validation binary_cross_entropy = 0.463744
Epoch 163
Validation binary_cross_entropy = 0.436884
Epoch 164
Loss = 1.1959e+00, PNorm = 42.2439, GNorm = 87.6588, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.431358
Epoch 165
Validation binary_cross_entropy = 0.441222
Epoch 166
Validation binary_cross_entropy = 0.457668
Epoch 167
Validation binary_cross_entropy = 0.474255
Epoch 168
Validation binary_cross_entropy = 0.500479
Epoch 169
Loss = 7.6829e-01, PNorm = 42.2526, GNorm = 51.7219, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.508277
Epoch 170
Validation binary_cross_entropy = 0.470778
Epoch 171
Validation binary_cross_entropy = 0.465489
Epoch 172
Validation binary_cross_entropy = 0.490816
Epoch 173
Validation binary_cross_entropy = 0.494434
Epoch 174
Loss = 9.3297e-01, PNorm = 42.2605, GNorm = 40.8935, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.485333
Epoch 175
Validation binary_cross_entropy = 0.468385
Epoch 176
Validation binary_cross_entropy = 0.467794
Epoch 177
Validation binary_cross_entropy = 0.450129
Epoch 178
Validation binary_cross_entropy = 0.439518
Epoch 179
Loss = 1.3636e+00, PNorm = 42.2676, GNorm = 52.6018, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.432380
Epoch 180
Validation binary_cross_entropy = 0.421187
Epoch 181
Validation binary_cross_entropy = 0.411276
Epoch 182
Validation binary_cross_entropy = 0.404422
Epoch 183
Validation binary_cross_entropy = 0.408373
Epoch 184
Loss = 9.0158e-01, PNorm = 42.2749, GNorm = 53.4621, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.432225
Epoch 185
Validation binary_cross_entropy = 0.452502
Epoch 186
Validation binary_cross_entropy = 0.494762
Epoch 187
Validation binary_cross_entropy = 0.503238
Epoch 188
Validation binary_cross_entropy = 0.432421
Epoch 189
Loss = 7.2548e-01, PNorm = 42.2825, GNorm = 56.8979, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.395351
Epoch 190
Validation binary_cross_entropy = 0.382369
Epoch 191
Validation binary_cross_entropy = 0.382204
Epoch 192
Validation binary_cross_entropy = 0.390817
Epoch 193
Validation binary_cross_entropy = 0.407031
Epoch 194
Loss = 3.4911e-01, PNorm = 42.2899, GNorm = 23.7963, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.429102
Epoch 195
Validation binary_cross_entropy = 0.455061
Epoch 196
Validation binary_cross_entropy = 0.430695
Epoch 197
Validation binary_cross_entropy = 0.396287
Epoch 198
Validation binary_cross_entropy = 0.370649
Epoch 199
Loss = 8.6386e-01, PNorm = 42.2974, GNorm = 72.1503, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.349762
Epoch 200
Validation binary_cross_entropy = 0.351445
Epoch 201
Validation binary_cross_entropy = 0.366818
Epoch 202
Validation binary_cross_entropy = 0.402564
Epoch 203
Validation binary_cross_entropy = 0.447139
Epoch 204
Loss = 6.3459e-01, PNorm = 42.3045, GNorm = 35.3533, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.443341
Epoch 205
Validation binary_cross_entropy = 0.415734
Epoch 206
Validation binary_cross_entropy = 0.385935
Epoch 207
Validation binary_cross_entropy = 0.380016
Epoch 208
Validation binary_cross_entropy = 0.374486
Epoch 209
Loss = 7.9144e-01, PNorm = 42.3108, GNorm = 51.4581, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.367422
Epoch 210
Validation binary_cross_entropy = 0.354203
Epoch 211
Validation binary_cross_entropy = 0.349389
Epoch 212
Validation binary_cross_entropy = 0.355395
Epoch 213
Validation binary_cross_entropy = 0.376996
Epoch 214
Loss = 4.2636e-01, PNorm = 42.3173, GNorm = 21.2514, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.392030
Epoch 215
Validation binary_cross_entropy = 0.416003
Epoch 216
Validation binary_cross_entropy = 0.414279
Epoch 217
Validation binary_cross_entropy = 0.413012
Epoch 218
Validation binary_cross_entropy = 0.407348
Epoch 219
Loss = 6.0539e-01, PNorm = 42.3237, GNorm = 31.7825, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.425962
Epoch 220
Validation binary_cross_entropy = 0.442439
Epoch 221
Validation binary_cross_entropy = 0.436401
Epoch 222
Validation binary_cross_entropy = 0.399681
Epoch 223
Validation binary_cross_entropy = 0.349422
Epoch 224
Loss = 5.9025e-01, PNorm = 42.3293, GNorm = 32.4288, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.318066
Epoch 225
Validation binary_cross_entropy = 0.313473
Epoch 226
Validation binary_cross_entropy = 0.312159
Epoch 227
Validation binary_cross_entropy = 0.335701
Epoch 228
Validation binary_cross_entropy = 0.369361
Epoch 229
Loss = 5.4833e-01, PNorm = 42.3345, GNorm = 31.9940, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.411096
Epoch 230
Validation binary_cross_entropy = 0.431605
Epoch 231
Validation binary_cross_entropy = 0.418195
Epoch 232
Validation binary_cross_entropy = 0.347402
Epoch 233
Validation binary_cross_entropy = 0.323798
Epoch 234
Loss = 6.2782e-01, PNorm = 42.3403, GNorm = 25.8543, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.313195
Epoch 235
Validation binary_cross_entropy = 0.311282
Epoch 236
Validation binary_cross_entropy = 0.315594
Epoch 237
Validation binary_cross_entropy = 0.315926
Epoch 238
Validation binary_cross_entropy = 0.328099
Epoch 239
Loss = 6.3696e-01, PNorm = 42.3465, GNorm = 48.6532, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.348631
Epoch 240
Validation binary_cross_entropy = 0.362697
Epoch 241
Validation binary_cross_entropy = 0.354082
Epoch 242
Validation binary_cross_entropy = 0.344888
Epoch 243
Validation binary_cross_entropy = 0.336206
Epoch 244
Loss = 4.7430e-01, PNorm = 42.3527, GNorm = 37.5743, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.334361
Epoch 245
Validation binary_cross_entropy = 0.359900
Epoch 246
Validation binary_cross_entropy = 0.393581
Epoch 247
Validation binary_cross_entropy = 0.402061
Epoch 248
Validation binary_cross_entropy = 0.390263
Epoch 249
Loss = 7.2247e-01, PNorm = 42.3584, GNorm = 41.6074, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.369597
Epoch 250
Validation binary_cross_entropy = 0.363466
Epoch 251
Validation binary_cross_entropy = 0.371293
Epoch 252
Validation binary_cross_entropy = 0.391669
Epoch 253
Validation binary_cross_entropy = 0.419864
Epoch 254
Loss = 4.5403e-01, PNorm = 42.3645, GNorm = 50.9110, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.446169
Epoch 255
Validation binary_cross_entropy = 0.470978
Epoch 256
Validation binary_cross_entropy = 0.450398
Epoch 257
Validation binary_cross_entropy = 0.426987
Epoch 258
Validation binary_cross_entropy = 0.418929
Epoch 259
Loss = 7.1682e-01, PNorm = 42.3705, GNorm = 47.3204, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.393190
Epoch 260
Validation binary_cross_entropy = 0.387215
Epoch 261
Validation binary_cross_entropy = 0.378973
Epoch 262
Validation binary_cross_entropy = 0.383444
Epoch 263
Validation binary_cross_entropy = 0.394345
Epoch 264
Loss = 5.0451e-01, PNorm = 42.3760, GNorm = 36.0817, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.375145
Epoch 265
Validation binary_cross_entropy = 0.345169
Epoch 266
Validation binary_cross_entropy = 0.317117
Epoch 267
Validation binary_cross_entropy = 0.322201
Epoch 268
Validation binary_cross_entropy = 0.337138
Epoch 269
Loss = 3.5773e-01, PNorm = 42.3819, GNorm = 18.1842, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.372173
Epoch 270
Validation binary_cross_entropy = 0.405484
Epoch 271
Validation binary_cross_entropy = 0.425610
Epoch 272
Validation binary_cross_entropy = 0.427215
Epoch 273
Validation binary_cross_entropy = 0.408986
Epoch 274
Loss = 7.3731e-01, PNorm = 42.3871, GNorm = 39.6154, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.382335
Epoch 275
Validation binary_cross_entropy = 0.350961
Epoch 276
Validation binary_cross_entropy = 0.326165
Epoch 277
Validation binary_cross_entropy = 0.326802
Epoch 278
Validation binary_cross_entropy = 0.326609
Epoch 279
Loss = 3.8981e-01, PNorm = 42.3915, GNorm = 28.5282, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.327939
Epoch 280
Validation binary_cross_entropy = 0.319649
Epoch 281
Validation binary_cross_entropy = 0.322970
Epoch 282
Validation binary_cross_entropy = 0.327107
Epoch 283
Validation binary_cross_entropy = 0.339117
Epoch 284
Loss = 3.4872e-01, PNorm = 42.3955, GNorm = 29.6491, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.346295
Epoch 285
Validation binary_cross_entropy = 0.350634
Epoch 286
Validation binary_cross_entropy = 0.352832
Epoch 287
Validation binary_cross_entropy = 0.350561
Epoch 288
Validation binary_cross_entropy = 0.342229
Epoch 289
Loss = 4.8402e-01, PNorm = 42.3995, GNorm = 40.5334, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.328337
Epoch 290
Validation binary_cross_entropy = 0.318392
Epoch 291
Validation binary_cross_entropy = 0.327862
Epoch 292
Validation binary_cross_entropy = 0.332242
Epoch 293
Validation binary_cross_entropy = 0.341957
Epoch 294
Loss = 4.3457e-01, PNorm = 42.4038, GNorm = 33.4001, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.350518
Epoch 295
Validation binary_cross_entropy = 0.359175
Epoch 296
Validation binary_cross_entropy = 0.359743
Epoch 297
Validation binary_cross_entropy = 0.361861
Epoch 298
Validation binary_cross_entropy = 0.356193
Epoch 299
Loss = 3.5192e-01, PNorm = 42.4080, GNorm = 24.6918, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.345451
Model 0 best validation binary_cross_entropy = 0.311282 on epoch 235
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.252975
Ensemble test binary_cross_entropy = 0.252975
10-fold cross validation
	Seed 0 ==> test binary_cross_entropy = 0.228446
	Seed 1 ==> test binary_cross_entropy = 0.207346
	Seed 2 ==> test binary_cross_entropy = 0.208273
	Seed 3 ==> test binary_cross_entropy = 0.178487
	Seed 4 ==> test binary_cross_entropy = 0.182696
	Seed 5 ==> test binary_cross_entropy = 0.171335
	Seed 6 ==> test binary_cross_entropy = 0.210695
	Seed 7 ==> test binary_cross_entropy = 0.222227
	Seed 8 ==> test binary_cross_entropy = 0.204024
	Seed 9 ==> test binary_cross_entropy = 0.252975
Overall test binary_cross_entropy = 0.206650 +/- 0.023461
Elapsed time = 0:03:36
